GENERAL INFO

Title: 000114798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90060
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 N 5
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: -545.200704078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6641 3.6330 -0.1641 3.9994

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5873 -73.8721 -72.0717 -1.9558 -1.8658 -0.2137

JOB |

Energies

Energy Value Units
SCF Done: -545.200727478 Eh
Zero-point correction 0.165008 Eh
Thermal correction to Energy 0.175164 Eh
Thermal correction to Enthalpy 0.176109 Eh
Thermal correction to Gibbs Free Energy 0.129253 Eh
Sum of electronic and zero-point Energies -545.035720 Eh
Sum of electronic and thermal Energies -545.025563 Eh
Sum of electronic and thermal Enthalpies -545.024619 Eh
Sum of electronic and thermal Free Energies -545.071474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2394 -3.8024 0.0374 3.9994

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6226 -74.3651 -72.0879 0.0306 2.0442 0.6645

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