GENERAL INFO

Title: 000258107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161262
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: -588.772264927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8906 5.6052 -0.0001 10.5100

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4447 -72.1941 -68.1789 -6.7577 0.0000 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -588.772263601 Eh
Zero-point correction 0.138599 Eh
Thermal correction to Energy 0.148680 Eh
Thermal correction to Enthalpy 0.149624 Eh
Thermal correction to Gibbs Free Energy 0.102895 Eh
Sum of electronic and zero-point Energies -588.633665 Eh
Sum of electronic and thermal Energies -588.623583 Eh
Sum of electronic and thermal Enthalpies -588.622639 Eh
Sum of electronic and thermal Free Energies -588.669368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8502 -5.6688 0.0001 10.5101

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2268 -72.4414 -68.1790 7.1364 0.0003 0.0001

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