GENERAL INFO

Title: 000128982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67410
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 N 5 O 1
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: -657.186288877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4179 1.4952 0.0000 4.6641

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8654 -77.5063 -82.8403 7.3345 -0.0034 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -657.186274839 Eh
Zero-point correction 0.150759 Eh
Thermal correction to Energy 0.162246 Eh
Thermal correction to Enthalpy 0.163190 Eh
Thermal correction to Gibbs Free Energy 0.112655 Eh
Sum of electronic and zero-point Energies -657.035516 Eh
Sum of electronic and thermal Energies -657.024029 Eh
Sum of electronic and thermal Enthalpies -657.023085 Eh
Sum of electronic and thermal Free Energies -657.073620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4479 -1.4036 0.0000 4.6641

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2837 -77.8738 -82.8402 -7.7250 0.0039 -0.0014

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