GENERAL INFO

Title: 000253716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158118
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: -521.959346066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9129 0.6088 0.0003 1.0973

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4230 -63.0911 -63.6741 9.5981 0.0008 0.0033

JOB |

Energies

Energy Value Units
SCF Done: -521.959392851 Eh
Zero-point correction 0.125706 Eh
Thermal correction to Energy 0.134381 Eh
Thermal correction to Enthalpy 0.135325 Eh
Thermal correction to Gibbs Free Energy 0.092321 Eh
Sum of electronic and zero-point Energies -521.833686 Eh
Sum of electronic and thermal Energies -521.825012 Eh
Sum of electronic and thermal Enthalpies -521.824068 Eh
Sum of electronic and thermal Free Energies -521.867072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8674 -0.6717 -0.0004 1.0971

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1589 -64.4031 -63.6749 -8.8396 0.0026 0.0018

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