GENERAL INFO

Title: 000010665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7463
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 N 1 O 3
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: -587.519609942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9111 -0.0001 -1.6471 4.2438

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4699 -77.5901 -67.8463 -0.0005 6.8300 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -587.519611718 Eh
Zero-point correction 0.115153 Eh
Thermal correction to Energy 0.124852 Eh
Thermal correction to Enthalpy 0.125796 Eh
Thermal correction to Gibbs Free Energy 0.080086 Eh
Sum of electronic and zero-point Energies -587.404459 Eh
Sum of electronic and thermal Energies -587.394760 Eh
Sum of electronic and thermal Enthalpies -587.393816 Eh
Sum of electronic and thermal Free Energies -587.439526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8902 0.0000 1.6959 4.2438

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7026 -77.5901 -68.0715 -0.0001 6.6191 0.0000

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