GENERAL INFO

Title: 000078374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53149
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 N 1 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: -474.318008654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1188 -2.0603 0.0002 4.6053

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2215 -38.9954 -59.9481 -8.4106 -0.0010 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -474.318017346 Eh
Zero-point correction 0.103904 Eh
Thermal correction to Energy 0.112631 Eh
Thermal correction to Enthalpy 0.113575 Eh
Thermal correction to Gibbs Free Energy 0.070498 Eh
Sum of electronic and zero-point Energies -474.214114 Eh
Sum of electronic and thermal Energies -474.205387 Eh
Sum of electronic and thermal Enthalpies -474.204443 Eh
Sum of electronic and thermal Free Energies -474.247519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8143 2.5807 0.0002 4.6054

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8830 -42.0173 -59.9486 -13.1369 0.0010 0.0001

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