GENERAL INFO
Title:
000119184
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/89220
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 10 H 12 N 4 O 4
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:
-907.012570503
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.2272
-5.4869
-0.6542
5.5304
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-80.1589
-104.2513
-116.6488
11.8179
1.3681
-4.8991
JOB
|
Energies
Energy
Value
Units
SCF Done:
-907.012590552
Eh
Zero-point correction
0.223587
Eh
Thermal correction to Energy
0.241006
Eh
Thermal correction to Enthalpy
0.241950
Eh
Thermal correction to Gibbs Free Energy
0.176832
Eh
Sum of electronic and zero-point Energies
-906.789003
Eh
Sum of electronic and thermal Energies
-906.771585
Eh
Sum of electronic and thermal Enthalpies
-906.770641
Eh
Sum of electronic and thermal Free Energies
-906.835759
Eh
IR spectrum
Selected frequency:
.... select ....
Base
13.4384
43.1595
48.0373
66.5818
86.5312
101.7527
134.5456
152.6720
184.4498
195.5099
215.6048
228.8723
258.7461
287.5575
308.4448
327.7744
343.6454
353.6368
420.1610
424.8319
439.2660
455.6020
481.0842
529.3965
550.1603
572.9748
578.1966
593.8433
693.7818
700.0580
728.9154
734.4842
767.5924
778.5213
793.8257
817.0493
895.4230
906.6482
921.3142
955.8492
962.8130
979.0290
1002.0534
1013.3068
1029.5541
1036.3224
1048.1037
1073.7847
1080.4176
1139.3915
1184.8218
1192.5356
1216.2145
1217.4641
1227.0060
1248.4979
1263.9854
1269.6249
1290.6343
1317.2858
1339.0067
1341.2601
1383.6757
1396.0656
1418.3480
1463.3826
1477.3659
1504.4927
1588.7542
1630.1035
1643.6350
2193.0776
2941.7780
2983.6096
3007.3233
3041.5313
3069.7147
3099.5167
3175.8323
3196.8223
3541.0480
3549.2909
3576.5591
3698.4882
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.3318
5.5050
-0.4121
5.5304
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-80.7213
-104.9070
-116.1097
12.9950
-2.1204
4.9663
Report data
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