GENERAL INFO

Title: 000255280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156653
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H4N2O4
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: -640.664673739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0027 0.0027

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7338 -76.6127 -66.3304 8.6607 0.0002 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -640.664681060 Eh
Zero-point correction 0.100906 Eh
Thermal correction to Energy 0.111167 Eh
Thermal correction to Enthalpy 0.112111 Eh
Thermal correction to Gibbs Free Energy 0.063235 Eh
Sum of electronic and zero-point Energies -640.563775 Eh
Sum of electronic and thermal Energies -640.553514 Eh
Sum of electronic and thermal Enthalpies -640.552570 Eh
Sum of electronic and thermal Free Energies -640.601446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0027 0.0027

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3979 -76.9486 -66.3305 8.2390 -0.0002 0.0000

Report data Creative Commons License
This HTML file Creative Commons License