GENERAL INFO

Title: 000160658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101966
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 7 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: -775.101110734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5755 4.1785 -0.0002 5.4994

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3549 -99.1071 -98.4976 -19.2402 0.0106 -0.0062

JOB |

Energies

Energy Value Units
SCF Done: -775.101063751 Eh
Zero-point correction 0.167090 Eh
Thermal correction to Energy 0.178441 Eh
Thermal correction to Enthalpy 0.179386 Eh
Thermal correction to Gibbs Free Energy 0.129313 Eh
Sum of electronic and zero-point Energies -774.933974 Eh
Sum of electronic and thermal Energies -774.922622 Eh
Sum of electronic and thermal Enthalpies -774.921678 Eh
Sum of electronic and thermal Free Energies -774.971751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7375 4.0342 -0.0002 5.4994

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3527 -97.2037 -98.4965 -19.2996 0.0103 -0.0067

Report data Creative Commons License
This HTML file Creative Commons License