GENERAL INFO

Title: 000223624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131647
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12N4O2
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: -985.106331532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7835 -132.5186 -132.1482 4.9898 -0.0005 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -985.106300731 Eh
Zero-point correction 0.252991 Eh
Thermal correction to Energy 0.270342 Eh
Thermal correction to Enthalpy 0.271286 Eh
Thermal correction to Gibbs Free Energy 0.206143 Eh
Sum of electronic and zero-point Energies -984.853309 Eh
Sum of electronic and thermal Energies -984.835959 Eh
Sum of electronic and thermal Enthalpies -984.835015 Eh
Sum of electronic and thermal Free Energies -984.900158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0605 -132.2439 -132.1479 6.6952 0.0005 -0.0002

Report data Creative Commons License
This HTML file Creative Commons License