GENERAL INFO

Title: 000019222
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13004
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: -589.922704780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3429 -0.1341 -1.6087 2.0998

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.9418 -74.8705 -72.3154 -11.1678 -8.1059 -0.1299

JOB |

Energies

Energy Value Units
SCF Done: -589.922702046 Eh
Zero-point correction 0.159550 Eh
Thermal correction to Energy 0.171094 Eh
Thermal correction to Enthalpy 0.172038 Eh
Thermal correction to Gibbs Free Energy 0.120112 Eh
Sum of electronic and zero-point Energies -589.763152 Eh
Sum of electronic and thermal Energies -589.751608 Eh
Sum of electronic and thermal Enthalpies -589.750664 Eh
Sum of electronic and thermal Free Energies -589.802590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3324 -0.1519 -1.6157 2.0998

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.2185 -75.2696 -72.1682 -10.8118 -7.7137 -0.1314

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