GENERAL INFO
Title:
000109104
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85558
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 12 H 28 O 5 P 2 S 2
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:
-2327.45045645
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0001
1.2509
0.0000
1.2509
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-142.6533
-157.4365
-148.6249
-0.0011
0.8345
-0.0002
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2327.45007608
Eh
Zero-point correction
0.395372
Eh
Thermal correction to Energy
0.425551
Eh
Thermal correction to Enthalpy
0.426495
Eh
Thermal correction to Gibbs Free Energy
0.330187
Eh
Sum of electronic and zero-point Energies
-2327.054704
Eh
Sum of electronic and thermal Energies
-2327.024525
Eh
Sum of electronic and thermal Enthalpies
-2327.023581
Eh
Sum of electronic and thermal Free Energies
-2327.119889
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-5.6636
14.8638
22.5683
29.0507
30.6454
30.8943
32.5718
35.3093
37.2924
68.4488
79.5003
99.9475
103.2720
110.2951
114.6438
138.4755
159.1632
167.5418
177.5100
178.5616
179.1200
181.5724
204.1341
216.6761
222.1043
224.7308
225.4813
233.5735
273.2175
276.4443
278.4935
297.1971
305.0940
333.7202
338.4135
352.8093
364.9453
396.1921
413.3634
420.7217
421.4064
431.4014
440.1713
467.3899
468.6960
484.7232
517.6407
619.9208
674.2319
677.0752
702.9247
704.8118
746.5636
824.0000
824.6629
840.3761
842.7598
896.8952
897.0289
908.5276
908.8314
928.4155
928.5293
928.7746
928.9523
938.8438
938.8777
939.4655
939.4941
1092.7251
1092.7415
1100.1534
1102.1669
1154.3266
1154.3416
1157.3998
1157.4943
1178.5283
1178.5791
1181.6261
1181.7565
1318.1001
1318.6157
1328.2563
1328.3337
1335.8770
1336.1500
1337.1042
1337.2594
1380.9753
1381.1425
1384.0602
1384.1574
1395.7434
1396.0194
1400.2533
1400.3859
1453.6799
1453.7798
1453.9461
1454.0970
1460.6004
1461.5871
1462.2377
1462.7585
1467.1615
1467.1975
1469.0520
1469.5022
1481.8821
1482.4217
1484.9551
1485.0513
2986.4196
2986.4361
2988.4563
2988.4702
2992.7245
2992.7512
2993.0687
2993.1459
2994.8912
2995.0261
3000.9866
3001.0617
3082.5081
3082.5091
3084.5968
3084.8015
3091.1378
3091.1829
3093.2966
3093.3403
3099.0888
3099.1232
3100.8680
3100.8892
3106.5100
3106.6530
3107.0531
3107.0997
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0000
0.0001
1.2529
1.2529
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-143.0381
-148.2461
-157.2556
-1.6885
-0.0003
-0.0001
Report data
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