GENERAL INFO

Title: 000008359
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8774
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: -587.588683061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5979 4.2049 0.0025 7.8239

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0886 -67.0034 -69.3283 -1.1098 -0.0061 -0.0018

JOB |

Energies

Energy Value Units
SCF Done: -587.588684352 Eh
Zero-point correction 0.117315 Eh
Thermal correction to Energy 0.126177 Eh
Thermal correction to Enthalpy 0.127121 Eh
Thermal correction to Gibbs Free Energy 0.083007 Eh
Sum of electronic and zero-point Energies -587.471369 Eh
Sum of electronic and thermal Energies -587.462507 Eh
Sum of electronic and thermal Enthalpies -587.461563 Eh
Sum of electronic and thermal Free Energies -587.505678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5149 -4.3324 0.0025 7.8239

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4951 -67.1106 -69.3282 -1.1492 0.0058 0.0018

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