GENERAL INFO

Title: 000175266
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105569
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -551.275386387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5023 -1.5493 1.0140 8.7016

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4146 -74.7899 -68.5975 4.1614 7.1178 -1.0413

JOB |

Energies

Energy Value Units
SCF Done: -551.275413557 Eh
Zero-point correction 0.138865 Eh
Thermal correction to Energy 0.149579 Eh
Thermal correction to Enthalpy 0.150523 Eh
Thermal correction to Gibbs Free Energy 0.102715 Eh
Sum of electronic and zero-point Energies -551.136548 Eh
Sum of electronic and thermal Energies -551.125835 Eh
Sum of electronic and thermal Enthalpies -551.124890 Eh
Sum of electronic and thermal Free Energies -551.172698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0014 -1.0948 0.8823 9.1105

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7462 -74.4830 -69.0893 3.2413 7.7187 -0.9913

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