GENERAL INFO

Title: 000101399
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82716
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 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: -588.784780095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5827 0.1632 -0.0539 3.5868

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0385 -58.9176 -71.6021 -1.0788 -0.1436 0.4450

JOB |

Energies

Energy Value Units
SCF Done: -588.784778859 Eh
Zero-point correction 0.139090 Eh
Thermal correction to Energy 0.149108 Eh
Thermal correction to Enthalpy 0.150052 Eh
Thermal correction to Gibbs Free Energy 0.103221 Eh
Sum of electronic and zero-point Energies -588.645689 Eh
Sum of electronic and thermal Energies -588.635671 Eh
Sum of electronic and thermal Enthalpies -588.634727 Eh
Sum of electronic and thermal Free Energies -588.681558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5806 0.2119 0.0008 3.5868

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0462 -58.9068 -71.6219 1.0541 -0.0458 -0.0168

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