GENERAL INFO

Title: 000276758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174496
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H6N6
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: -521.985439583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6537 -0.1067 0.1159 7.6553

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7535 -45.0281 -67.3997 -5.9610 -0.4677 1.5881

JOB |

Energies

Energy Value Units
SCF Done: -521.985433312 Eh
Zero-point correction 0.123509 Eh
Thermal correction to Energy 0.133539 Eh
Thermal correction to Enthalpy 0.134483 Eh
Thermal correction to Gibbs Free Energy 0.088346 Eh
Sum of electronic and zero-point Energies -521.861924 Eh
Sum of electronic and thermal Energies -521.851895 Eh
Sum of electronic and thermal Enthalpies -521.850950 Eh
Sum of electronic and thermal Free Energies -521.897087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6493 -0.3016 -0.0012 7.6553

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6056 -45.2163 -67.5131 6.1607 0.0037 0.0179

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