GENERAL INFO

Title: 000061009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45175
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 4 N 2 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: -566.491633189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -0.0045 0.0000 0.0045

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2925 -68.3738 -57.7992 0.0268 -0.0001 0.0265

JOB |

Energies

Energy Value Units
SCF Done: -566.491633191 Eh
Zero-point correction 0.103837 Eh
Thermal correction to Energy 0.112630 Eh
Thermal correction to Enthalpy 0.113574 Eh
Thermal correction to Gibbs Free Energy 0.068694 Eh
Sum of electronic and zero-point Energies -566.387796 Eh
Sum of electronic and thermal Energies -566.379003 Eh
Sum of electronic and thermal Enthalpies -566.378059 Eh
Sum of electronic and thermal Free Energies -566.422939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 0.0000 0.0045 0.0045

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2925 -57.7992 -68.3751 0.0001 0.0279 0.0001

Report data Creative Commons License
This HTML file Creative Commons License