GENERAL INFO

Title: 000262241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168595
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: -588.651271175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1507 0.7484 -0.0045 1.3727

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5973 -59.1803 -68.9164 2.3612 -0.6598 0.3355

JOB |

Energies

Energy Value Units
SCF Done: -588.651268506 Eh
Zero-point correction 0.135989 Eh
Thermal correction to Energy 0.145836 Eh
Thermal correction to Enthalpy 0.146780 Eh
Thermal correction to Gibbs Free Energy 0.100181 Eh
Sum of electronic and zero-point Energies -588.515279 Eh
Sum of electronic and thermal Energies -588.505433 Eh
Sum of electronic and thermal Enthalpies -588.504489 Eh
Sum of electronic and thermal Free Energies -588.551088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1576 0.7376 -0.0051 1.3726

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5820 -59.0885 -68.9089 -1.9390 -0.0042 -0.0261

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