GENERAL INFO

Title: 000229086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141843
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H7N5O
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: -733.242215544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3703 -16.4177 -0.5108 16.4827

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6520 -93.1783 -92.8962 -4.9516 -0.0686 1.2036

JOB |

Energies

Energy Value Units
SCF Done: -733.242239571 Eh
Zero-point correction 0.159402 Eh
Thermal correction to Energy 0.173904 Eh
Thermal correction to Enthalpy 0.174848 Eh
Thermal correction to Gibbs Free Energy 0.118491 Eh
Sum of electronic and zero-point Energies -733.082837 Eh
Sum of electronic and thermal Energies -733.068335 Eh
Sum of electronic and thermal Enthalpies -733.067391 Eh
Sum of electronic and thermal Free Energies -733.123749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7268 -15.7820 -0.5024 16.4823

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3593 -99.5307 -92.9023 -4.8389 -0.2852 1.0875

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