GENERAL INFO
Title:
/N_sulfonylguanidine n2-ts2-mix
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/29224
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Sanchez Pladevall, Bruna
Formula:
C21H32N4O4S2
Calculation type:
Geometry optimization TS
Method(s):
RwB97XD - Grimme-D2
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Polarizable Continuum Model (PCM)
Model:
PCM (using non-symmetric T matrix)
Atomic radii
UFF
Solvent
REACTANTS_MIX
Eps= 16.697000
Eps(inf)= 2.106500
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2135.30191979
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.3995
-4.4193
8.7080
9.7734
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-131.4347
-223.7488
-205.9020
29.5829
8.0833
-2.6473
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2135.30191979
Eh
Zero-point correction
0.524194
Eh
Thermal correction to Energy
0.556908
Eh
Thermal correction to Enthalpy
0.557852
Eh
Thermal correction to Gibbs Free Energy
0.459222
Eh
Sum of electronic and zero-point Energies
-2134.777726
Eh
Sum of electronic and thermal Energies
-2134.745012
Eh
Sum of electronic and thermal Enthalpies
-2134.744067
Eh
Sum of electronic and thermal Free Energies
-2134.842698
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-1221.6578
20.0016
25.6255
32.1913
34.5459
45.7609
52.0371
56.1871
68.4947
76.6002
80.0398
89.0215
99.7299
101.8069
111.0600
130.1498
144.8561
151.1076
161.6529
175.5724
177.9727
186.3892
219.8724
222.8593
234.2753
240.9027
246.1479
249.5986
274.6249
284.7377
295.1032
308.6333
320.7519
333.3547
338.5857
356.4769
362.6697
372.8643
385.6846
406.3894
415.2995
418.5990
424.7188
435.3510
445.9965
462.4776
478.6835
480.1661
493.4686
520.5184
536.7665
539.1642
548.9553
556.5441
576.1008
589.4705
648.0956
651.6763
656.9307
664.6372
675.2791
689.3953
723.4179
726.9358
750.8263
776.3491
823.2837
830.7604
836.2601
839.6509
845.5129
861.1677
866.9186
886.0785
919.1256
930.2460
947.5112
950.4715
960.4486
969.8323
978.6184
988.1459
997.8246
1006.8093
1014.2770
1025.0259
1026.2040
1041.4267
1043.8076
1048.4177
1067.6172
1081.4802
1098.1708
1113.9551
1121.2492
1147.7565
1161.5248
1163.3663
1164.1840
1170.7110
1174.3778
1176.8867
1187.4220
1206.3074
1211.4508
1229.8703
1234.4636
1242.2903
1253.5370
1255.7025
1268.5951
1321.0264
1347.8603
1356.1857
1357.6087
1363.5420
1365.2668
1374.2798
1384.6850
1406.9703
1425.4299
1431.9646
1433.6146
1441.8482
1449.4125
1451.6762
1453.0196
1454.8088
1462.3528
1464.0267
1501.0706
1503.3743
1508.1113
1511.8544
1512.5326
1515.1259
1521.0521
1521.3471
1524.5541
1525.4120
1531.3556
1535.0425
1551.1546
1558.0371
1558.5895
1561.5281
1656.0566
1657.4886
1670.2158
1681.5296
1687.4331
1757.5313
3060.7312
3068.5148
3070.5502
3074.2527
3075.4235
3080.6708
3081.8404
3134.9907
3138.3599
3139.9130
3144.4557
3146.4716
3149.0007
3157.0468
3158.1283
3160.1183
3165.5552
3168.7658
3172.2981
3186.3192
3211.9762
3212.8317
3217.3648
3231.8881
3236.5170
3249.8180
3254.4566
3260.4517
3419.7784
3579.2597
3661.8443
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.3995
-4.4193
8.7080
9.7734
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-131.4347
-223.7488
-205.9020
29.5829
8.0833
-2.6473
Report data
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