GENERAL INFO
Title:
/N_sulfonylguanidine n2-i1add-mix
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/29194
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Sanchez Pladevall, Bruna
Formula:
C14H23N3O2S
Calculation type:
Geometry optimization Minimum
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:
-1259.92624089
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
6.7848
9.3351
-1.3248
11.6161
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-124.6979
-146.0369
-123.1741
-20.8062
-2.6685
-5.9414
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1259.92624089
Eh
Zero-point correction
0.365444
Eh
Thermal correction to Energy
0.388634
Eh
Thermal correction to Enthalpy
0.389578
Eh
Thermal correction to Gibbs Free Energy
0.310721
Eh
Sum of electronic and zero-point Energies
-1259.560797
Eh
Sum of electronic and thermal Energies
-1259.537607
Eh
Sum of electronic and thermal Enthalpies
-1259.536663
Eh
Sum of electronic and thermal Free Energies
-1259.615520
Eh
IR spectrum
Selected frequency:
.... select ....
Base
20.1245
36.2206
39.6649
42.5950
53.1368
63.9227
66.6238
74.9489
84.2744
91.0460
101.9621
118.3770
140.0535
162.9238
202.2407
223.0206
263.3690
268.5926
288.1786
297.2972
306.5703
320.7722
341.9974
354.5474
371.3757
379.9592
409.0237
420.5410
439.6207
465.2264
467.9639
475.1266
486.0017
490.9019
538.2896
553.7911
622.3159
649.9695
651.4408
658.9324
723.8870
790.6832
802.3155
835.0032
836.4011
848.6211
874.1506
928.0491
955.7530
958.9365
959.7596
974.6504
975.2158
976.3825
999.7878
1018.7556
1028.1604
1040.9459
1075.6910
1116.2159
1147.7551
1159.1458
1162.0767
1162.7300
1165.7841
1174.9456
1203.8464
1210.2203
1214.8462
1230.8574
1255.0277
1329.1432
1354.2637
1359.0699
1368.8213
1380.5330
1386.8621
1401.8133
1433.9538
1434.6271
1438.3565
1447.3120
1452.1555
1459.3035
1474.6818
1502.8208
1505.8459
1510.3702
1511.7831
1513.4951
1518.8476
1519.2519
1523.3597
1529.9646
1532.7193
1559.7932
1658.2836
1660.7358
1685.7577
2218.1583
3064.0658
3065.0784
3067.3590
3069.3138
3070.9431
3072.1906
3101.3808
3138.1520
3140.2473
3145.3404
3147.2135
3148.1296
3150.2349
3155.0137
3156.1954
3157.6048
3163.3962
3214.2707
3218.5048
3233.9630
3256.3281
3352.4450
3602.4402
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
6.7848
9.3351
-1.3248
11.6161
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-124.6979
-146.0369
-123.1741
-20.8062
-2.6685
-5.9414
Report data
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