GENERAL INFO

Title: 000230045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141135
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9N3O
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: -549.023030736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7163 2.4710 -0.0009 3.0086

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3192 -57.9846 -72.0992 -16.4559 0.0332 0.0073

JOB |

Energies

Energy Value Units
SCF Done: -549.023027476 Eh
Zero-point correction 0.160870 Eh
Thermal correction to Energy 0.170962 Eh
Thermal correction to Enthalpy 0.171906 Eh
Thermal correction to Gibbs Free Energy 0.124650 Eh
Sum of electronic and zero-point Energies -548.862158 Eh
Sum of electronic and thermal Energies -548.852066 Eh
Sum of electronic and thermal Enthalpies -548.851121 Eh
Sum of electronic and thermal Free Energies -548.898377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7565 -2.4426 -0.0009 3.0085

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8509 -57.3381 -72.0991 -16.1701 -0.0334 -0.0068

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