GENERAL INFO
Title:
000124999
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/90562
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 11 H 16 N 5 O 7 P 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:
-1568.77826603
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.1888
3.8790
-2.7878
5.7434
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-121.3252
-147.2227
-149.7793
0.1003
18.0635
3.8963
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1568.77828864
Eh
Zero-point correction
0.293174
Eh
Thermal correction to Energy
0.316744
Eh
Thermal correction to Enthalpy
0.317688
Eh
Thermal correction to Gibbs Free Energy
0.239038
Eh
Sum of electronic and zero-point Energies
-1568.485115
Eh
Sum of electronic and thermal Energies
-1568.461545
Eh
Sum of electronic and thermal Enthalpies
-1568.460601
Eh
Sum of electronic and thermal Free Energies
-1568.539251
Eh
IR spectrum
Selected frequency:
.... select ....
Base
9.6921
34.8846
50.9818
53.0242
67.9820
75.6857
101.3832
109.3648
128.6074
131.6404
142.9660
164.9850
172.9203
191.0264
191.6372
215.0941
230.2746
243.3104
258.4318
265.7186
283.5462
316.9107
334.1968
357.0066
358.1882
368.2164
379.3272
402.0688
405.9386
440.0930
459.7103
472.8348
484.6370
521.9182
538.5841
561.8155
616.4984
634.1567
641.2662
651.7682
675.2379
692.6529
700.1160
714.8201
721.4424
744.0911
779.2758
782.0438
792.8131
807.9854
817.5467
841.7418
879.1149
903.7630
918.3801
962.4371
964.5167
988.6840
1006.2760
1009.9407
1023.9460
1034.5101
1047.6623
1061.5366
1076.7651
1082.8190
1088.1140
1113.9826
1149.6355
1154.4589
1180.9347
1188.7052
1193.6122
1212.7039
1228.4661
1243.7722
1266.3656
1289.9462
1300.6919
1310.1771
1318.7950
1332.1168
1344.4884
1358.9569
1365.5892
1371.5166
1381.9859
1397.8550
1440.9219
1451.9377
1461.0652
1461.8890
1466.1036
1479.7664
1498.9164
1552.5407
1590.0916
1614.2960
2371.5549
2986.6355
3007.2130
3041.6408
3044.5420
3083.6795
3085.5138
3091.2962
3111.5285
3112.1303
3152.5567
3260.7152
3534.0383
3564.1337
3610.6149
3721.9698
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.9588
-5.0214
2.6194
5.7442
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-124.4615
-142.2595
-150.9501
-10.6259
-13.2639
11.1774
Report data
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