GENERAL INFO

Title: 000011907
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6830
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 N 1 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: -399.176519658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9332 -1.3783 -0.0002 6.0912

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4386 -38.5584 -54.6635 1.1242 -0.0003 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -399.176518688 Eh
Zero-point correction 0.100654 Eh
Thermal correction to Energy 0.108065 Eh
Thermal correction to Enthalpy 0.109009 Eh
Thermal correction to Gibbs Free Energy 0.068808 Eh
Sum of electronic and zero-point Energies -399.075865 Eh
Sum of electronic and thermal Energies -399.068454 Eh
Sum of electronic and thermal Enthalpies -399.067509 Eh
Sum of electronic and thermal Free Energies -399.107710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8546 1.6811 0.0002 6.0912

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0942 -38.7215 -54.6635 0.5203 0.0002 0.0003

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