GENERAL INFO

Title: 000290836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182340
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: -588.731101343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1793 1.5465 0.0027 3.5355

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1456 -61.2117 -71.0802 -5.5182 -0.0001 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -588.731103003 Eh
Zero-point correction 0.138645 Eh
Thermal correction to Energy 0.147675 Eh
Thermal correction to Enthalpy 0.148620 Eh
Thermal correction to Gibbs Free Energy 0.104531 Eh
Sum of electronic and zero-point Energies -588.592458 Eh
Sum of electronic and thermal Energies -588.583428 Eh
Sum of electronic and thermal Enthalpies -588.582483 Eh
Sum of electronic and thermal Free Energies -588.626572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1463 1.6126 0.0027 3.5355

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9079 -61.5094 -71.0801 -5.8225 0.0002 0.0013

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