GENERAL INFO
Title:
000059802
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/37514
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 11 H 11 Cl 2 N 1 O 5 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:
-2173.33215015
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
5.4504
2.7059
-2.0751
6.4292
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-133.2470
-140.1530
-135.5556
14.4042
23.7566
-5.1380
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2173.33209920
Eh
Zero-point correction
0.208423
Eh
Thermal correction to Energy
0.229639
Eh
Thermal correction to Enthalpy
0.230584
Eh
Thermal correction to Gibbs Free Energy
0.155425
Eh
Sum of electronic and zero-point Energies
-2173.123676
Eh
Sum of electronic and thermal Energies
-2173.102460
Eh
Sum of electronic and thermal Enthalpies
-2173.101516
Eh
Sum of electronic and thermal Free Energies
-2173.176674
Eh
IR spectrum
Selected frequency:
.... select ....
Base
17.2559
24.4479
25.6727
40.9564
57.4526
74.8558
100.8969
119.5292
130.0366
168.6348
181.1472
198.2042
199.2587
212.2855
215.6702
225.4064
245.0818
260.5445
262.5836
288.9347
294.0788
311.5732
328.7281
380.5746
388.7889
401.7145
420.6071
437.5083
475.8541
523.2248
536.7557
566.3448
603.2637
612.8057
658.7721
674.4048
710.4995
745.5572
752.8855
797.8184
809.0047
848.5766
860.4389
898.5854
918.9527
947.5997
954.5745
984.8372
1001.4239
1023.9832
1050.0956
1079.9468
1101.4821
1112.4804
1119.0451
1149.3592
1182.0134
1215.9068
1219.8015
1242.4954
1257.3637
1276.3160
1342.7243
1365.9832
1380.6125
1410.0722
1420.8113
1429.9161
1455.8996
1460.4176
1463.4131
1470.2303
1475.5528
1576.3183
1602.3218
1683.6352
2928.7372
2949.3586
3015.7553
3043.5523
3045.0037
3079.6915
3090.8596
3095.6726
3114.3037
3146.4192
3514.9741
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
5.2599
-2.0369
3.0852
6.4292
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-128.3157
-142.2031
-136.8067
-20.6212
-19.1181
-5.2067
Report data
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