GENERAL INFO
Title:
000001840
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/606
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 9 H 14 N 4 O 7
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:
-1095.58375064
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-10.3132
3.6405
1.6025
11.0536
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-121.7738
-143.1536
-115.8205
22.2591
-12.4243
4.7179
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1095.58376353
Eh
Zero-point correction
0.252931
Eh
Thermal correction to Energy
0.273774
Eh
Thermal correction to Enthalpy
0.274719
Eh
Thermal correction to Gibbs Free Energy
0.200874
Eh
Sum of electronic and zero-point Energies
-1095.330832
Eh
Sum of electronic and thermal Energies
-1095.309989
Eh
Sum of electronic and thermal Enthalpies
-1095.309045
Eh
Sum of electronic and thermal Free Energies
-1095.382890
Eh
IR spectrum
Selected frequency:
.... select ....
Base
15.2483
23.9599
37.2427
52.9991
68.9960
70.3919
102.5843
113.8923
141.3942
148.3747
151.9664
179.1407
194.4443
214.6739
221.0946
231.2619
258.8042
266.5822
283.7712
296.4196
334.8328
351.9699
383.8868
393.6205
422.6468
443.3367
480.6982
520.7949
530.2694
563.0756
573.5445
601.8390
612.1285
621.8478
646.3947
681.5962
709.8168
715.4458
731.0014
765.2943
767.3997
830.7992
849.5453
859.8649
915.9767
945.2426
989.5421
994.8692
1014.9667
1022.2743
1044.4413
1058.0547
1065.9832
1089.5265
1097.3543
1139.4732
1163.1163
1188.8175
1205.1632
1225.0673
1264.7554
1270.3755
1280.7793
1293.2011
1306.2340
1324.6455
1330.9443
1341.6499
1350.4843
1354.7784
1365.3477
1365.9963
1379.6343
1389.6423
1399.5577
1408.5375
1451.4597
1471.1999
1531.5514
1620.4451
1642.0083
1684.5375
2912.4245
2935.6147
2999.5241
3012.3437
3054.7200
3085.8198
3095.2280
3333.3294
3481.6091
3501.6654
3516.6587
3520.3007
3549.4970
3572.7397
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-10.3812
2.8090
2.5550
11.0539
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-125.9748
-142.6643
-116.1711
25.9033
-3.5796
-4.7478
Report data
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