GENERAL INFO

Title: 000298514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187439
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H7N3O2
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: -546.787494935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0810 3.3924 0.0039 6.9632

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8076 -60.4590 -66.7283 8.4903 -0.9444 -1.9505

JOB |

Energies

Energy Value Units
SCF Done: -546.787495482 Eh
Zero-point correction 0.131633 Eh
Thermal correction to Energy 0.141746 Eh
Thermal correction to Enthalpy 0.142691 Eh
Thermal correction to Gibbs Free Energy 0.095864 Eh
Sum of electronic and zero-point Energies -546.655862 Eh
Sum of electronic and thermal Energies -546.645749 Eh
Sum of electronic and thermal Enthalpies -546.644805 Eh
Sum of electronic and thermal Free Energies -546.691631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9110 3.6791 -0.1001 6.9632

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9393 -61.4706 -66.4119 7.9634 -1.9525 -2.2896

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