GENERAL INFO

Title: 000116877
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93433
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 N 2 O 3
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: -565.466465823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -6.3143 -0.0064 6.3143

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3657 -63.1937 -57.5472 0.0100 -0.2324 0.0016

JOB |

Energies

Energy Value Units
SCF Done: -565.466465818 Eh
Zero-point correction 0.092159 Eh
Thermal correction to Energy 0.102767 Eh
Thermal correction to Enthalpy 0.103712 Eh
Thermal correction to Gibbs Free Energy 0.053704 Eh
Sum of electronic and zero-point Energies -565.374307 Eh
Sum of electronic and thermal Energies -565.363698 Eh
Sum of electronic and thermal Enthalpies -565.362754 Eh
Sum of electronic and thermal Free Energies -565.412762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -6.3143 0.0079 6.3143

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3656 -63.5011 -57.5474 -0.0078 -0.2473 0.0005

Report data Creative Commons License
This HTML file Creative Commons License