GENERAL INFO

Title: 000154882
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97344
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: -531.751928417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8617 2.6404 0.0001 3.8937

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9736 -69.1351 -72.1091 9.7635 0.0001 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -531.751958100 Eh
Zero-point correction 0.151743 Eh
Thermal correction to Energy 0.161350 Eh
Thermal correction to Enthalpy 0.162294 Eh
Thermal correction to Gibbs Free Energy 0.116766 Eh
Sum of electronic and zero-point Energies -531.600215 Eh
Sum of electronic and thermal Energies -531.590608 Eh
Sum of electronic and thermal Enthalpies -531.589664 Eh
Sum of electronic and thermal Free Energies -531.635192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6889 -2.8164 0.0001 3.8939

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2909 -70.5060 -72.1088 8.8088 -0.0001 0.0005

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