GENERAL INFO

Title: 000028482
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23061
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -776.336590563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9748 -1.3573 -0.3165 7.1127

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3668 -92.7938 -93.1322 -4.1317 2.4452 -4.8088

JOB |

Energies

Energy Value Units
SCF Done: -776.336604444 Eh
Zero-point correction 0.189705 Eh
Thermal correction to Energy 0.203188 Eh
Thermal correction to Enthalpy 0.204132 Eh
Thermal correction to Gibbs Free Energy 0.149055 Eh
Sum of electronic and zero-point Energies -776.146899 Eh
Sum of electronic and thermal Energies -776.133416 Eh
Sum of electronic and thermal Enthalpies -776.132472 Eh
Sum of electronic and thermal Free Energies -776.187549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9661 1.3239 -0.5608 7.1130

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5068 -89.8004 -95.9948 -3.9293 -0.5569 3.8879

Report data Creative Commons License
This HTML file Creative Commons License