GENERAL INFO
Title:
000105971
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/86562
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 8 H 8 Cl 1 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:
-1597.33172454
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
7.6278
2.2752
-0.5584
7.9794
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-111.7019
-120.4840
-110.3137
-1.5947
2.9893
-2.7904
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1597.33171741
Eh
Zero-point correction
0.155797
Eh
Thermal correction to Energy
0.172277
Eh
Thermal correction to Enthalpy
0.173221
Eh
Thermal correction to Gibbs Free Energy
0.111097
Eh
Sum of electronic and zero-point Energies
-1597.175921
Eh
Sum of electronic and thermal Energies
-1597.159440
Eh
Sum of electronic and thermal Enthalpies
-1597.158496
Eh
Sum of electronic and thermal Free Energies
-1597.220621
Eh
IR spectrum
Selected frequency:
.... select ....
Base
42.4954
48.7061
63.3305
78.8672
115.9795
138.2724
145.6905
169.8521
183.4440
199.0868
226.7498
236.9518
265.2516
277.7888
295.1574
304.3793
323.3843
371.3140
399.8494
417.1995
450.2456
462.3735
510.3521
554.4584
564.0769
603.3109
616.5513
682.2573
713.9033
735.5081
746.8139
793.2433
841.7616
881.0707
915.7559
939.4623
961.3370
978.6147
1034.1472
1061.9956
1068.9458
1111.7283
1131.2850
1205.3585
1213.7618
1237.7453
1256.2083
1306.9907
1341.3616
1389.2407
1394.0721
1399.2904
1443.8497
1473.3062
1476.2870
1487.8520
1559.7428
1582.6767
2992.0155
3009.2135
3063.3529
3092.8275
3098.9097
3146.4529
3163.7399
3389.6616
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-7.6000
2.3324
0.6874
7.9795
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-112.2541
-118.8409
-110.8760
-0.3241
3.5051
3.2335
Report data
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