GENERAL INFO

Title: 000287060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185112
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7NO3
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: -588.747197075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5528 2.8272 0.0029 4.5404

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7200 -52.8906 -71.1029 -4.0959 -0.0115 0.0094

JOB |

Energies

Energy Value Units
SCF Done: -588.747211517 Eh
Zero-point correction 0.139483 Eh
Thermal correction to Energy 0.148542 Eh
Thermal correction to Enthalpy 0.149486 Eh
Thermal correction to Gibbs Free Energy 0.104919 Eh
Sum of electronic and zero-point Energies -588.607729 Eh
Sum of electronic and thermal Energies -588.598669 Eh
Sum of electronic and thermal Enthalpies -588.597725 Eh
Sum of electronic and thermal Free Energies -588.642292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6981 -2.6343 -0.0013 4.5404

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0654 -52.9735 -71.1029 3.0081 0.0056 0.0110

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