GENERAL INFO

Title: 000152300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98837
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 N 1 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: -512.397004889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5659 1.5105 0.0002 2.9775

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.2385 -77.4614 -64.3346 4.7234 0.0007 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -512.397002490 Eh
Zero-point correction 0.112731 Eh
Thermal correction to Energy 0.120843 Eh
Thermal correction to Enthalpy 0.121787 Eh
Thermal correction to Gibbs Free Energy 0.079587 Eh
Sum of electronic and zero-point Energies -512.284272 Eh
Sum of electronic and thermal Energies -512.276160 Eh
Sum of electronic and thermal Enthalpies -512.275216 Eh
Sum of electronic and thermal Free Energies -512.317415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9626 -0.2977 0.0002 2.9775

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7268 -71.0558 -64.3342 -13.4821 0.0003 -0.0007

Report data Creative Commons License
This HTML file Creative Commons License