GENERAL INFO

Title: 000265458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166599
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H4N6
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: -520.726792345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5810 5.6357 0.1975 6.2017

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8391 -61.7385 -62.7837 -3.0116 -0.0733 0.1065

JOB |

Energies

Energy Value Units
SCF Done: -520.726793743 Eh
Zero-point correction 0.100842 Eh
Thermal correction to Energy 0.108660 Eh
Thermal correction to Enthalpy 0.109604 Eh
Thermal correction to Gibbs Free Energy 0.068076 Eh
Sum of electronic and zero-point Energies -520.625952 Eh
Sum of electronic and thermal Energies -520.618134 Eh
Sum of electronic and thermal Enthalpies -520.617190 Eh
Sum of electronic and thermal Free Energies -520.658718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8465 5.5098 0.0010 6.2016

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3412 -62.0830 -62.7898 3.1833 0.0073 -0.0107

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