GENERAL INFO

Title: 000264681
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162565
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H7N3
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: -434.606319250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9798 -1.3571 0.0062 4.2048

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4462 -58.5757 -60.6954 0.0806 -0.0234 0.0019

JOB |

Energies

Energy Value Units
SCF Done: -434.606325895 Eh
Zero-point correction 0.130776 Eh
Thermal correction to Energy 0.138487 Eh
Thermal correction to Enthalpy 0.139431 Eh
Thermal correction to Gibbs Free Energy 0.098187 Eh
Sum of electronic and zero-point Energies -434.475550 Eh
Sum of electronic and thermal Energies -434.467839 Eh
Sum of electronic and thermal Enthalpies -434.466895 Eh
Sum of electronic and thermal Free Energies -434.508139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9419 1.4636 0.0062 4.2048

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0946 -58.5828 -60.6954 0.0463 0.0217 -0.0018

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