GENERAL INFO

Title: 000006809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3343
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: -512.443201496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2392 -0.0001 0.0001 3.2392

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1254 -73.1320 -64.1041 -0.0008 0.0007 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -512.443201496 Eh
Zero-point correction 0.113503 Eh
Thermal correction to Energy 0.121416 Eh
Thermal correction to Enthalpy 0.122360 Eh
Thermal correction to Gibbs Free Energy 0.080586 Eh
Sum of electronic and zero-point Energies -512.329699 Eh
Sum of electronic and thermal Energies -512.321785 Eh
Sum of electronic and thermal Enthalpies -512.320841 Eh
Sum of electronic and thermal Free Energies -512.362616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2392 0.0000 0.0001 3.2392

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8511 -73.1320 -64.1041 -0.0002 0.0005 0.0000

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