GENERAL INFO

Title: 000236699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136192
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7NO4
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: -663.927683161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2830 0.3007 -1.9030 1.9473

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0534 -63.5089 -80.4239 -1.3850 -5.4361 -3.6243

JOB |

Energies

Energy Value Units
SCF Done: -663.927693823 Eh
Zero-point correction 0.142357 Eh
Thermal correction to Energy 0.153942 Eh
Thermal correction to Enthalpy 0.154886 Eh
Thermal correction to Gibbs Free Energy 0.104018 Eh
Sum of electronic and zero-point Energies -663.785336 Eh
Sum of electronic and thermal Energies -663.773752 Eh
Sum of electronic and thermal Enthalpies -663.772808 Eh
Sum of electronic and thermal Free Energies -663.823676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3349 -0.4803 -1.8573 1.9474

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9218 -62.9809 -80.7247 -0.0888 5.1844 2.2546

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