GENERAL INFO

Title: 000250688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155692
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H7NO3
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: -512.590895902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2623 0.0028 -1.7321 3.6936

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0994 -70.2585 -55.9897 -0.0080 -5.3727 -0.0045

JOB |

Energies

Energy Value Units
SCF Done: -512.590896234 Eh
Zero-point correction 0.122732 Eh
Thermal correction to Energy 0.133521 Eh
Thermal correction to Enthalpy 0.134466 Eh
Thermal correction to Gibbs Free Energy 0.086087 Eh
Sum of electronic and zero-point Energies -512.468164 Eh
Sum of electronic and thermal Energies -512.457375 Eh
Sum of electronic and thermal Enthalpies -512.456431 Eh
Sum of electronic and thermal Free Energies -512.504809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2498 0.0002 1.7553 3.6936

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1983 -70.2586 -56.1108 0.0003 -5.4116 0.0001

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