GENERAL INFO

Title: 000070516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47009
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: -531.780230654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8905 -0.5127 -0.0003 6.9096

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1576 -62.0404 -72.0170 -1.6746 0.0036 -0.0048

JOB |

Energies

Energy Value Units
SCF Done: -531.780224771 Eh
Zero-point correction 0.152416 Eh
Thermal correction to Energy 0.161859 Eh
Thermal correction to Enthalpy 0.162804 Eh
Thermal correction to Gibbs Free Energy 0.116212 Eh
Sum of electronic and zero-point Energies -531.627809 Eh
Sum of electronic and thermal Energies -531.618365 Eh
Sum of electronic and thermal Enthalpies -531.617421 Eh
Sum of electronic and thermal Free Energies -531.664012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8822 -0.6152 0.0003 6.9096

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7112 -62.1237 -72.0170 2.2675 0.0037 0.0047

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