GENERAL INFO

Title: 000246283
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151793
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H7N5O
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: -619.132019524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3460 0.5559 -0.0003 3.3919

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8983 -75.8478 -75.7727 6.9609 -0.0007 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -619.131980937 Eh
Zero-point correction 0.145085 Eh
Thermal correction to Energy 0.155769 Eh
Thermal correction to Enthalpy 0.156714 Eh
Thermal correction to Gibbs Free Energy 0.108672 Eh
Sum of electronic and zero-point Energies -618.986895 Eh
Sum of electronic and thermal Energies -618.976212 Eh
Sum of electronic and thermal Enthalpies -618.975267 Eh
Sum of electronic and thermal Free Energies -619.023309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3717 -0.3707 0.0003 3.3920

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4938 -75.0236 -75.7721 -8.2720 0.0001 0.0011

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