GENERAL INFO

Title: 000097455
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109252
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 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: -589.838533301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5884 -1.7395 1.5790 6.0621

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2839 -64.7787 -71.4865 -6.9241 1.4101 -1.3614

JOB |

Energies

Energy Value Units
SCF Done: -589.838527997 Eh
Zero-point correction 0.157623 Eh
Thermal correction to Energy 0.169529 Eh
Thermal correction to Enthalpy 0.170473 Eh
Thermal correction to Gibbs Free Energy 0.118189 Eh
Sum of electronic and zero-point Energies -589.680905 Eh
Sum of electronic and thermal Energies -589.668999 Eh
Sum of electronic and thermal Enthalpies -589.668055 Eh
Sum of electronic and thermal Free Energies -589.720339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5276 1.7937 1.7256 6.0621

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9087 -64.9255 -71.8252 -7.1297 -1.6429 0.8909

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