GENERAL INFO

Title: 000285636
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179117
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H7NO3
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: -664.862412691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9670 -1.2902 -0.1202 2.3555

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5426 -71.6864 -82.8647 5.4416 -1.0288 -1.7113

JOB |

Energies

Energy Value Units
SCF Done: -664.862410191 Eh
Zero-point correction 0.149330 Eh
Thermal correction to Energy 0.160639 Eh
Thermal correction to Enthalpy 0.161583 Eh
Thermal correction to Gibbs Free Energy 0.110585 Eh
Sum of electronic and zero-point Energies -664.713080 Eh
Sum of electronic and thermal Energies -664.701771 Eh
Sum of electronic and thermal Enthalpies -664.700827 Eh
Sum of electronic and thermal Free Energies -664.751826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0107 1.2095 0.2064 2.3555

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9277 -72.0320 -82.9918 -5.7689 0.8166 -1.2740

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