GENERAL INFO
Title:
000145829
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/87255
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 20 H 23 Cl 1 N 2 O 1 S 1
Calculation type:
Geometry optimization Minimum
Method(s):
RPBEPBE
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:
-1817.34071713
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.9613
1.2722
-0.0448
3.2233
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-158.9220
-151.3097
-166.6558
-8.0478
3.6859
-2.4650
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.34071016
Eh
Zero-point correction
0.384502
Eh
Thermal correction to Energy
0.409728
Eh
Thermal correction to Enthalpy
0.410672
Eh
Thermal correction to Gibbs Free Energy
0.326208
Eh
Sum of electronic and zero-point Energies
-1816.956209
Eh
Sum of electronic and thermal Energies
-1816.930982
Eh
Sum of electronic and thermal Enthalpies
-1816.930038
Eh
Sum of electronic and thermal Free Energies
-1817.014502
Eh
IR spectrum
Selected frequency:
.... select ....
Base
10.0369
17.5148
31.8084
36.6337
51.9111
66.2359
73.2085
79.3215
101.8153
122.8302
136.3124
151.0063
157.1425
168.7127
174.9812
179.2640
214.7947
230.8653
233.4882
249.6238
273.5901
287.5149
292.3673
305.9340
341.3016
349.1921
360.0175
392.9627
419.4916
423.1855
432.2706
435.8035
442.4280
463.9183
484.7024
493.1517
519.6672
540.3880
581.0703
589.4397
613.9012
663.7495
664.1134
723.2421
727.3202
750.0935
763.2672
777.5026
791.1792
793.2826
800.5932
819.1701
836.0621
841.3769
844.7983
865.6426
879.8605
915.1219
950.1014
956.3123
992.9722
993.2987
1019.0743
1044.8725
1054.7304
1056.2224
1063.9646
1074.6796
1082.1848
1083.8566
1084.1386
1090.7556
1121.9425
1128.8875
1147.8299
1168.7547
1174.2685
1207.8052
1238.2466
1240.7875
1249.1608
1274.0796
1280.1092
1289.0181
1295.5435
1313.1414
1325.9648
1349.6865
1362.7890
1365.5765
1366.3421
1373.9510
1383.9432
1385.6707
1388.1731
1395.6475
1403.0260
1412.0624
1454.1358
1460.8057
1462.6884
1467.6376
1470.1107
1470.6420
1475.2775
1481.2694
1484.9842
1488.8650
1490.8875
1499.8205
1532.8115
1563.0736
1583.5603
1589.6964
1621.4197
2855.4970
2862.1179
2878.0412
2945.8873
2965.0965
2982.8878
2984.3808
2996.7676
3022.8599
3035.3977
3036.2326
3045.1777
3075.3345
3077.1179
3084.4266
3091.7947
3092.2894
3127.5721
3161.1001
3162.0586
3164.7097
3175.4571
3181.0651
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.9584
1.2530
-0.2598
3.2233
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-157.7684
-150.7197
-166.9148
8.0614
2.4694
0.0762
Report data
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