GENERAL INFO
Title:
000105703
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/86663
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 13 H 18 Cl 1 N 1 O 4 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:
-1718.54683218
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.9620
-4.3621
-2.2267
6.2995
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-166.9405
-133.1521
-134.5831
-15.2947
7.9912
3.4456
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1718.54686031
Eh
Zero-point correction
0.291775
Eh
Thermal correction to Energy
0.315055
Eh
Thermal correction to Enthalpy
0.315999
Eh
Thermal correction to Gibbs Free Energy
0.236320
Eh
Sum of electronic and zero-point Energies
-1718.255085
Eh
Sum of electronic and thermal Energies
-1718.231805
Eh
Sum of electronic and thermal Enthalpies
-1718.230861
Eh
Sum of electronic and thermal Free Energies
-1718.310540
Eh
IR spectrum
Selected frequency:
.... select ....
Base
16.0146
23.6789
32.6927
54.2399
55.3648
69.7679
86.1929
91.7316
106.9326
116.3723
118.3311
129.6456
161.7140
171.7291
173.5929
181.2349
205.2017
223.1915
224.3447
232.1544
239.8789
273.4160
294.4107
319.3083
351.4984
365.9132
391.1183
398.7239
426.4032
427.8597
473.2287
493.9090
526.0941
585.8582
586.6916
612.7343
648.5227
688.4162
730.8115
740.7170
764.0765
784.6107
823.3375
831.9053
895.6382
897.4797
903.4926
945.8512
958.5748
961.4036
964.6697
967.8875
1013.0178
1038.7839
1054.9746
1065.9401
1074.6035
1106.3599
1112.8018
1118.2808
1147.4073
1151.3547
1213.6717
1228.1505
1247.1071
1262.2399
1273.2639
1285.7073
1295.6216
1346.1283
1347.0636
1364.8657
1368.9546
1386.8234
1393.5148
1407.7687
1438.4915
1445.0873
1453.7169
1460.1132
1465.3889
1466.1716
1470.2494
1473.3996
1475.0746
1478.5334
1487.0979
1553.8257
1584.4556
1602.6107
2966.6290
2977.6405
2982.8657
2993.5289
2997.5489
3000.2925
3013.8529
3046.2903
3070.8290
3077.3947
3078.0952
3080.4418
3107.9556
3127.7187
3132.3128
3164.8064
3166.3019
3182.6867
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.3961
-3.6314
-2.6788
6.2999
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-167.6569
-128.2662
-134.5343
-7.6716
5.8242
1.4955
Report data
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