GENERAL INFO

Title: 000233287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138849
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9N5O2
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: -885.793364191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1378 -7.4165 -0.6980 9.6522

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5781 -117.1478 -112.9002 33.5008 2.5910 -1.3664

JOB |

Energies

Energy Value Units
SCF Done: -885.793406364 Eh
Zero-point correction 0.201304 Eh
Thermal correction to Energy 0.216664 Eh
Thermal correction to Enthalpy 0.217608 Eh
Thermal correction to Gibbs Free Energy 0.158109 Eh
Sum of electronic and zero-point Energies -885.592102 Eh
Sum of electronic and thermal Energies -885.576743 Eh
Sum of electronic and thermal Enthalpies -885.575798 Eh
Sum of electronic and thermal Free Energies -885.635297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1694 7.4230 -0.0079 9.6520

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2611 -118.4237 -112.6790 32.4660 -0.0057 0.0576

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