GENERAL INFO

Title: 000225901
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134270
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: -512.663609153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6154 0.2248 -0.0018 4.6209

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.4586 -72.0190 -57.1694 -9.5065 0.0010 0.0093

JOB |

Energies

Energy Value Units
SCF Done: -512.663598727 Eh
Zero-point correction 0.126594 Eh
Thermal correction to Energy 0.135164 Eh
Thermal correction to Enthalpy 0.136108 Eh
Thermal correction to Gibbs Free Energy 0.093102 Eh
Sum of electronic and zero-point Energies -512.537005 Eh
Sum of electronic and thermal Energies -512.528435 Eh
Sum of electronic and thermal Enthalpies -512.527491 Eh
Sum of electronic and thermal Free Energies -512.570497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5934 0.5052 0.0018 4.6211

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.9559 -73.0913 -57.1693 7.8316 -0.0003 -0.0093

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