GENERAL INFO

Title: 000011004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6207
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: -512.228075350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5781 -4.4595 -0.3408 4.5097

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1248 -61.5884 -62.8334 12.1631 14.3639 1.7306

JOB |

Energies

Energy Value Units
SCF Done: -512.228072246 Eh
Zero-point correction 0.105792 Eh
Thermal correction to Energy 0.117862 Eh
Thermal correction to Enthalpy 0.118806 Eh
Thermal correction to Gibbs Free Energy 0.065199 Eh
Sum of electronic and zero-point Energies -512.122281 Eh
Sum of electronic and thermal Energies -512.110210 Eh
Sum of electronic and thermal Enthalpies -512.109266 Eh
Sum of electronic and thermal Free Energies -512.162873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5113 -4.3187 1.1936 4.5097

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8155 -60.8892 -63.3535 16.4449 9.7255 2.1950

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