GENERAL INFO

Title: 000084042
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55088
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -626.828354840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7842 1.1131 0.0825 2.1046

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8994 -81.7365 -73.1388 9.7598 0.9377 1.2449

JOB |

Energies

Energy Value Units
SCF Done: -626.828294895 Eh
Zero-point correction 0.145217 Eh
Thermal correction to Energy 0.155483 Eh
Thermal correction to Enthalpy 0.156427 Eh
Thermal correction to Gibbs Free Energy 0.107528 Eh
Sum of electronic and zero-point Energies -626.683078 Eh
Sum of electronic and thermal Energies -626.672812 Eh
Sum of electronic and thermal Enthalpies -626.671868 Eh
Sum of electronic and thermal Free Energies -626.720767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7412 1.1797 -0.0688 2.1043

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9574 -82.0970 -73.5191 9.3072 -0.0433 2.3368

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