GENERAL INFO

Title: 000281601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191818
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: -512.631136527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6856 1.6975 0.0002 1.8307

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0768 -53.9398 -60.3862 12.4965 -0.0006 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -512.631138553 Eh
Zero-point correction 0.126492 Eh
Thermal correction to Energy 0.135958 Eh
Thermal correction to Enthalpy 0.136902 Eh
Thermal correction to Gibbs Free Energy 0.091527 Eh
Sum of electronic and zero-point Energies -512.504647 Eh
Sum of electronic and thermal Energies -512.495180 Eh
Sum of electronic and thermal Enthalpies -512.494236 Eh
Sum of electronic and thermal Free Energies -512.539612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6037 1.7283 0.0002 1.8307

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.8908 -55.0122 -60.3862 12.2863 -0.0005 -0.0002

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