GENERAL INFO

Title: 000237116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144747
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11N5O
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: -659.570245810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5430 -0.1082 -0.0097 3.5447

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5931 -88.1778 -84.1439 -7.7400 -0.0499 -0.0210

JOB |

Energies

Energy Value Units
SCF Done: -659.570248273 Eh
Zero-point correction 0.196956 Eh
Thermal correction to Energy 0.209844 Eh
Thermal correction to Enthalpy 0.210788 Eh
Thermal correction to Gibbs Free Energy 0.155830 Eh
Sum of electronic and zero-point Energies -659.373292 Eh
Sum of electronic and thermal Energies -659.360404 Eh
Sum of electronic and thermal Enthalpies -659.359460 Eh
Sum of electronic and thermal Free Energies -659.414418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5440 0.0739 0.0083 3.5447

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1334 -88.3225 -84.1439 7.6211 0.0311 -0.0199

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