GENERAL INFO

Title: 000232524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139072
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7NO3
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: -588.778158107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6200 2.7364 0.0004 3.1800

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0803 -64.0877 -71.6150 22.7470 -0.0009 -0.0034

JOB |

Energies

Energy Value Units
SCF Done: -588.778145338 Eh
Zero-point correction 0.138694 Eh
Thermal correction to Energy 0.149021 Eh
Thermal correction to Enthalpy 0.149965 Eh
Thermal correction to Gibbs Free Energy 0.102054 Eh
Sum of electronic and zero-point Energies -588.639452 Eh
Sum of electronic and thermal Energies -588.629125 Eh
Sum of electronic and thermal Enthalpies -588.628181 Eh
Sum of electronic and thermal Free Energies -588.676091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6852 2.6967 -0.0004 3.1800

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9695 -65.0397 -71.6145 -22.8979 -0.0006 0.0029

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