GENERAL INFO

Title: 000135737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68735
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 N 5 O 4 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: -1381.23767368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4561 0.4147 -1.5634 4.7405

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7333 -125.8495 -145.1365 -23.7282 -13.2005 -5.4044

JOB |

Energies

Energy Value Units
SCF Done: -1381.23763131 Eh
Zero-point correction 0.283229 Eh
Thermal correction to Energy 0.305806 Eh
Thermal correction to Enthalpy 0.306750 Eh
Thermal correction to Gibbs Free Energy 0.227992 Eh
Sum of electronic and zero-point Energies -1380.954402 Eh
Sum of electronic and thermal Energies -1380.931826 Eh
Sum of electronic and thermal Enthalpies -1380.930881 Eh
Sum of electronic and thermal Free Energies -1381.009639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4061 -0.5844 -1.6486 4.7406

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5723 -127.9490 -144.3733 -24.5240 12.5663 5.8086

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