GENERAL INFO

Title: 000290302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182714
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H3N5O
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: -578.642421938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2213 -5.0079 -0.1529 5.1570

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1695 -56.7001 -67.2979 -11.5756 -0.7083 0.3820

JOB |

Energies

Energy Value Units
SCF Done: -578.642420045 Eh
Zero-point correction 0.093837 Eh
Thermal correction to Energy 0.102724 Eh
Thermal correction to Enthalpy 0.103668 Eh
Thermal correction to Gibbs Free Energy 0.059327 Eh
Sum of electronic and zero-point Energies -578.548583 Eh
Sum of electronic and thermal Energies -578.539696 Eh
Sum of electronic and thermal Enthalpies -578.538752 Eh
Sum of electronic and thermal Free Energies -578.583093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1820 -5.0197 -0.0019 5.1570

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2055 -56.9084 -67.3084 11.5050 0.0002 0.0016

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