GENERAL INFO

Title: 000018992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13165
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 N 2 O 1
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: -531.800068398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0977 7.7851 0.0009 8.3787

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8729 -68.6121 -71.9492 13.8865 0.0042 0.0041

JOB |

Energies

Energy Value Units
SCF Done: -531.800088839 Eh
Zero-point correction 0.153261 Eh
Thermal correction to Energy 0.162608 Eh
Thermal correction to Enthalpy 0.163553 Eh
Thermal correction to Gibbs Free Energy 0.118661 Eh
Sum of electronic and zero-point Energies -531.646828 Eh
Sum of electronic and thermal Energies -531.637480 Eh
Sum of electronic and thermal Enthalpies -531.636536 Eh
Sum of electronic and thermal Free Energies -531.681428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3816 -8.2635 0.0009 8.3782

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1197 -75.2618 -71.9498 12.0937 -0.0047 -0.0043

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