GENERAL INFO

Title: 000192821
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114432
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -512.343843473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7163 -0.6050 -0.0006 3.7653

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3806 -71.9763 -64.2064 1.3327 0.0016 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -512.343836214 Eh
Zero-point correction 0.111924 Eh
Thermal correction to Energy 0.119838 Eh
Thermal correction to Enthalpy 0.120783 Eh
Thermal correction to Gibbs Free Energy 0.079076 Eh
Sum of electronic and zero-point Energies -512.231912 Eh
Sum of electronic and thermal Energies -512.223998 Eh
Sum of electronic and thermal Enthalpies -512.223054 Eh
Sum of electronic and thermal Free Energies -512.264760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7347 0.4796 0.0006 3.7654

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3117 -71.8774 -64.2064 -1.9524 -0.0017 -0.0006

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