GENERAL INFO
Title:
SH_C2-C5_3_3_product_MN15_def2-SVP
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/251113
Program:
Gaussian 16 ES64L-G16RevC.01
Author:
Ahmed, Yusef
Formula:
C10H15Cl2NPdS2
Calculation type:
Geometry optimization Minimum
Method(s):
RMN15
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2287.27065037
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.2649
-0.6008
1.7171
3.7375
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-79.0812
-148.6372
-134.9467
19.7133
11.0100
-5.7459
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2287.27065037
Eh
Zero-point correction
0.227483
Eh
Thermal correction to Energy
0.249876
Eh
Thermal correction to Enthalpy
0.250820
Eh
Thermal correction to Gibbs Free Energy
0.171041
Eh
Sum of electronic and zero-point Energies
-2287.043167
Eh
Sum of electronic and thermal Energies
-2287.020774
Eh
Sum of electronic and thermal Enthalpies
-2287.019830
Eh
Sum of electronic and thermal Free Energies
-2287.099609
Eh
IR spectrum
Selected frequency:
.... select ....
Base
16.4331
20.6323
27.9186
29.7897
42.7396
52.9509
68.2661
90.1087
106.3210
111.5168
120.5096
154.8615
164.9829
170.3617
179.2020
211.9449
218.3313
229.5394
241.6388
248.4613
257.3186
274.6453
321.9028
327.4706
355.7028
368.9404
396.0263
412.8209
422.6164
439.4195
448.5235
490.1731
622.3060
630.2919
665.0684
706.4498
767.4838
804.3989
843.7210
865.6463
881.4495
898.4377
926.1751
935.2341
965.0316
981.0300
993.9011
997.9050
1000.8871
1023.4683
1024.2661
1048.8558
1053.6559
1121.6898
1198.7909
1223.5701
1246.3165
1255.3175
1289.2508
1297.6224
1329.2401
1347.3688
1369.3869
1396.2720
1407.0240
1415.6475
1416.7975
1433.7641
1586.1918
1708.6839
1726.9779
2474.8907
2755.3056
2766.8226
3064.8861
3100.8994
3106.3402
3168.4084
3170.5573
3179.7078
3181.4580
3211.9214
3213.4814
3222.2095
3225.1453
3284.2782
3299.4845
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.2649
-0.6008
1.7171
3.7375
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-79.0811
-148.6372
-134.9466
19.7133
11.0100
-5.7459
Report data
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