GENERAL INFO

Title: 000292282
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181215
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H7N3O
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: -471.701509608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4211 -2.3376 -1.5761 4.4331

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5505 -57.3808 -57.0468 4.0080 1.2102 2.1091

JOB |

Energies

Energy Value Units
SCF Done: -471.701550537 Eh
Zero-point correction 0.128793 Eh
Thermal correction to Energy 0.137482 Eh
Thermal correction to Enthalpy 0.138426 Eh
Thermal correction to Gibbs Free Energy 0.093969 Eh
Sum of electronic and zero-point Energies -471.572757 Eh
Sum of electronic and thermal Energies -471.564069 Eh
Sum of electronic and thermal Enthalpies -471.563125 Eh
Sum of electronic and thermal Free Energies -471.607582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7094 2.4277 -0.0008 4.4332

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0033 -53.7409 -59.1055 0.4755 -0.0336 -0.0285

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