GENERAL INFO

Title: 000282027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191567
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: -521.970213819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6880 -1.2351 0.0163 1.4139

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.2627 -55.1390 -67.6401 4.8604 0.4704 0.1700

JOB |

Energies

Energy Value Units
SCF Done: -521.970220314 Eh
Zero-point correction 0.125573 Eh
Thermal correction to Energy 0.134378 Eh
Thermal correction to Enthalpy 0.135323 Eh
Thermal correction to Gibbs Free Energy 0.092295 Eh
Sum of electronic and zero-point Energies -521.844647 Eh
Sum of electronic and thermal Energies -521.835842 Eh
Sum of electronic and thermal Enthalpies -521.834898 Eh
Sum of electronic and thermal Free Energies -521.877925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6761 1.2416 0.0212 1.4139

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.1990 -55.3004 -67.6509 4.8311 0.0154 0.0749

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