GENERAL INFO

Title: 000096030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64627
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 N 3 O 2
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: -623.024708189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0017 -0.0069 0.0007 10.0017

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5528 -62.5037 -78.5234 5.9267 -0.0031 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -623.024705403 Eh
Zero-point correction 0.146755 Eh
Thermal correction to Energy 0.157304 Eh
Thermal correction to Enthalpy 0.158249 Eh
Thermal correction to Gibbs Free Energy 0.110897 Eh
Sum of electronic and zero-point Energies -622.877950 Eh
Sum of electronic and thermal Energies -622.867401 Eh
Sum of electronic and thermal Enthalpies -622.866457 Eh
Sum of electronic and thermal Free Energies -622.913808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0001 0.1757 0.0007 10.0017

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7936 -62.7215 -78.5235 6.1718 -0.0025 -0.0012

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