GENERAL INFO

Title: 000237591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144362
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9N3O
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: -587.081759773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3827 -0.5422 -0.0040 0.6637

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2142 -81.3063 -75.8165 -1.7130 0.0178 -0.0198

JOB |

Energies

Energy Value Units
SCF Done: -587.081761306 Eh
Zero-point correction 0.168606 Eh
Thermal correction to Energy 0.178967 Eh
Thermal correction to Enthalpy 0.179911 Eh
Thermal correction to Gibbs Free Energy 0.132841 Eh
Sum of electronic and zero-point Energies -586.913155 Eh
Sum of electronic and thermal Energies -586.902794 Eh
Sum of electronic and thermal Enthalpies -586.901850 Eh
Sum of electronic and thermal Free Energies -586.948921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3778 -0.5457 -0.0039 0.6637

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2704 -81.3167 -75.8164 -1.5661 0.0179 -0.0182

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