GENERAL INFO

Title: 000015957
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11065
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 N 3 O 2
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: -738.372256505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3333 3.3863 0.3169 7.1888

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8332 -98.3956 -96.0609 -1.8654 -0.2072 -0.2189

JOB |

Energies

Energy Value Units
SCF Done: -738.372260287 Eh
Zero-point correction 0.185117 Eh
Thermal correction to Energy 0.198232 Eh
Thermal correction to Enthalpy 0.199176 Eh
Thermal correction to Gibbs Free Energy 0.143668 Eh
Sum of electronic and zero-point Energies -738.187143 Eh
Sum of electronic and thermal Energies -738.174028 Eh
Sum of electronic and thermal Enthalpies -738.173084 Eh
Sum of electronic and thermal Free Energies -738.228592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3232 -3.4196 -0.0016 7.1886

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8507 -98.5135 -96.0405 -1.6711 -0.0143 -0.0368

Report data Creative Commons License
This HTML file Creative Commons License