GENERAL INFO

Title: 000274160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170087
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9N3O2
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: -776.385405124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9241 2.8275 0.1521 4.0704

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4675 -86.1967 -99.9254 7.8696 0.5034 0.5148

JOB |

Energies

Energy Value Units
SCF Done: -776.385417344 Eh
Zero-point correction 0.189580 Eh
Thermal correction to Energy 0.203049 Eh
Thermal correction to Enthalpy 0.203993 Eh
Thermal correction to Gibbs Free Energy 0.148657 Eh
Sum of electronic and zero-point Energies -776.195837 Eh
Sum of electronic and thermal Energies -776.182368 Eh
Sum of electronic and thermal Enthalpies -776.181424 Eh
Sum of electronic and thermal Free Energies -776.236760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8261 2.9294 0.0063 4.0704

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5873 -87.0465 -99.9418 8.4710 -0.0127 -0.0363

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