GENERAL INFO

Title: 000104058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83311
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: -589.852315688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4802 2.9758 1.9147 6.5234

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6962 -65.1147 -73.1152 -6.3605 5.6216 -5.4249

JOB |

Energies

Energy Value Units
SCF Done: -589.852323299 Eh
Zero-point correction 0.159846 Eh
Thermal correction to Energy 0.170885 Eh
Thermal correction to Enthalpy 0.171829 Eh
Thermal correction to Gibbs Free Energy 0.121647 Eh
Sum of electronic and zero-point Energies -589.692477 Eh
Sum of electronic and thermal Energies -589.681438 Eh
Sum of electronic and thermal Enthalpies -589.680494 Eh
Sum of electronic and thermal Free Energies -589.730676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3666 3.2244 1.8320 6.5233

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7010 -65.2760 -73.2404 -6.6474 5.7832 -4.9231

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