GENERAL INFO

Title: 000104998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109148
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 N 4 O 1
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: -718.431152483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8199 1.9161 -2.0531 2.9255

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7819 -86.5161 -94.5894 -4.0315 -10.5394 -1.2135

JOB |

Energies

Energy Value Units
SCF Done: -718.431140232 Eh
Zero-point correction 0.195865 Eh
Thermal correction to Energy 0.209041 Eh
Thermal correction to Enthalpy 0.209985 Eh
Thermal correction to Gibbs Free Energy 0.156298 Eh
Sum of electronic and zero-point Energies -718.235275 Eh
Sum of electronic and thermal Energies -718.222099 Eh
Sum of electronic and thermal Enthalpies -718.221155 Eh
Sum of electronic and thermal Free Energies -718.274842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7641 1.9142 2.0761 2.9254

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8493 -86.4204 -94.5820 4.3868 -10.3411 0.9894

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