GENERAL INFO

Title: 000066477
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39415
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 8 N 4 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: -982.729425120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5366 -0.0004 0.0009 5.5366

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0083 -123.5558 -127.6587 -0.0041 0.0029 0.0045

JOB |

Energies

Energy Value Units
SCF Done: -982.729425114 Eh
Zero-point correction 0.207028 Eh
Thermal correction to Energy 0.224066 Eh
Thermal correction to Enthalpy 0.225010 Eh
Thermal correction to Gibbs Free Energy 0.162709 Eh
Sum of electronic and zero-point Energies -982.522397 Eh
Sum of electronic and thermal Energies -982.505359 Eh
Sum of electronic and thermal Enthalpies -982.504415 Eh
Sum of electronic and thermal Free Energies -982.566716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5366 0.0005 -0.0009 5.5366

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4582 -123.5558 -127.6587 0.0043 -0.0029 0.0045

Report data Creative Commons License
This HTML file Creative Commons License