GENERAL INFO

Title: 000258199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161197
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12N4
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: -530.262547786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0011 5.3614 0.0021 5.3614

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0216 -72.0768 -72.7012 -0.0088 14.1055 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -530.262543939 Eh
Zero-point correction 0.195202 Eh
Thermal correction to Energy 0.207083 Eh
Thermal correction to Enthalpy 0.208027 Eh
Thermal correction to Gibbs Free Energy 0.156607 Eh
Sum of electronic and zero-point Energies -530.067342 Eh
Sum of electronic and thermal Energies -530.055461 Eh
Sum of electronic and thermal Enthalpies -530.054517 Eh
Sum of electronic and thermal Free Energies -530.105937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 5.3614 -0.0003 5.3614

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1158 -73.0213 -72.6070 0.0020 14.0136 0.0005

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