GENERAL INFO

Title: 000001750
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/656
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -625.505315668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0266 -1.8681 0.0004 2.1316

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1938 -62.0901 -74.0662 6.6796 -0.0014 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -625.505316860 Eh
Zero-point correction 0.120900 Eh
Thermal correction to Energy 0.130698 Eh
Thermal correction to Enthalpy 0.131642 Eh
Thermal correction to Gibbs Free Energy 0.084917 Eh
Sum of electronic and zero-point Energies -625.384417 Eh
Sum of electronic and thermal Energies -625.374619 Eh
Sum of electronic and thermal Enthalpies -625.373675 Eh
Sum of electronic and thermal Free Energies -625.420400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0107 1.8767 -0.0004 2.1316

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9616 -62.1645 -74.0662 -6.8585 0.0014 -0.0003

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