GENERAL INFO
Title:
/N_sulfonylguanidine n4-i1add-gp
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/29198
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Sanchez Pladevall, Bruna
Formula:
C16H16F3N3O2S
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
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1631.31566586
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.3978
-4.6780
1.4326
5.4484
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-127.1792
-164.3518
-153.3331
-5.2732
3.4600
-0.9587
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1631.31566586
Eh
Zero-point correction
0.308035
Eh
Thermal correction to Energy
0.332977
Eh
Thermal correction to Enthalpy
0.333922
Eh
Thermal correction to Gibbs Free Energy
0.248426
Eh
Sum of electronic and zero-point Energies
-1631.007631
Eh
Sum of electronic and thermal Energies
-1630.982688
Eh
Sum of electronic and thermal Enthalpies
-1630.981744
Eh
Sum of electronic and thermal Free Energies
-1631.067239
Eh
IR spectrum
Selected frequency:
.... select ....
Base
16.0894
18.7674
27.3252
35.2517
36.6680
48.9567
54.9148
67.9383
75.2771
80.7143
83.0701
91.4723
113.5854
123.0877
169.2839
191.0925
198.7377
199.7736
255.1549
298.3881
320.5251
329.2426
335.0175
344.2640
352.0928
376.3245
420.7041
424.4583
426.3540
435.9503
457.2745
461.7387
483.7023
495.2256
516.7403
538.1914
554.5480
560.9163
597.6848
606.7613
624.2248
655.2727
661.2543
665.1355
720.5427
725.4523
736.9011
757.4642
768.3310
841.1816
844.6292
848.7038
856.3545
862.7093
863.2874
911.4302
976.5612
979.7812
994.5666
1000.1362
1024.8644
1033.5485
1046.1539
1048.5858
1081.4171
1088.3595
1135.1832
1146.8702
1158.0334
1163.2848
1164.4505
1214.9075
1226.1292
1230.4675
1235.4208
1254.7911
1255.6295
1261.9172
1268.2909
1340.3129
1342.0972
1355.2296
1358.2148
1433.9276
1446.9661
1457.9970
1470.2494
1472.7703
1508.2622
1516.8948
1522.9089
1529.2673
1532.6347
1574.0765
1596.9670
1654.0334
1658.4611
1662.6505
1699.5825
1702.9347
2247.5246
3067.2898
3068.1045
3132.3552
3133.6730
3154.4833
3156.7534
3201.9839
3202.1309
3212.7557
3218.0995
3221.2709
3232.9979
3235.1605
3238.3798
3433.4603
3663.3101
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.3978
-4.6780
1.4326
5.4484
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-127.1792
-164.3518
-153.3331
-5.2732
3.4600
-0.9587
Report data
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