GENERAL INFO

Title: 000151923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99113
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 N 4 O 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: -604.294542936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2216 3.6922 0.0346 3.8892

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5184 -75.0531 -79.8576 -21.0058 0.3663 -0.6464

JOB |

Energies

Energy Value Units
SCF Done: -604.294543996 Eh
Zero-point correction 0.177538 Eh
Thermal correction to Energy 0.190084 Eh
Thermal correction to Enthalpy 0.191028 Eh
Thermal correction to Gibbs Free Energy 0.137717 Eh
Sum of electronic and zero-point Energies -604.117006 Eh
Sum of electronic and thermal Energies -604.104460 Eh
Sum of electronic and thermal Enthalpies -604.103516 Eh
Sum of electronic and thermal Free Energies -604.156827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2357 3.6874 0.0445 3.8892

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6756 -75.5695 -79.8524 -20.3588 -0.1482 -0.0146

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