GENERAL INFO

Title: 000064048
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38259
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 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: -567.757864700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8594 2.9826 -0.0034 4.8776

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2458 -69.8506 -71.1596 5.6068 0.0061 0.0031

JOB |

Energies

Energy Value Units
SCF Done: -567.757864832 Eh
Zero-point correction 0.131362 Eh
Thermal correction to Energy 0.140125 Eh
Thermal correction to Enthalpy 0.141069 Eh
Thermal correction to Gibbs Free Energy 0.097349 Eh
Sum of electronic and zero-point Energies -567.626503 Eh
Sum of electronic and thermal Energies -567.617740 Eh
Sum of electronic and thermal Enthalpies -567.616796 Eh
Sum of electronic and thermal Free Energies -567.660516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8769 -2.9598 0.0034 4.8776

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8163 -69.9292 -71.1597 -5.7392 -0.0065 0.0035

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