GENERAL INFO

Title: 000285155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178252
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9N5
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: -621.229798809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1079 -0.7651 0.0904 0.7780

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6485 -82.2819 -83.8141 -9.1685 0.0326 0.2201

JOB |

Energies

Energy Value Units
SCF Done: -621.229818821 Eh
Zero-point correction 0.172468 Eh
Thermal correction to Energy 0.184418 Eh
Thermal correction to Enthalpy 0.185362 Eh
Thermal correction to Gibbs Free Energy 0.132647 Eh
Sum of electronic and zero-point Energies -621.057351 Eh
Sum of electronic and thermal Energies -621.045401 Eh
Sum of electronic and thermal Enthalpies -621.044457 Eh
Sum of electronic and thermal Free Energies -621.097172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1031 -0.7711 0.0059 0.7780

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4857 -82.4254 -83.7755 -8.8245 0.0377 0.0499

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