GENERAL INFO

Title: 000075636
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47916
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 N 1 O 3
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: -512.614696256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4862 -1.8264 -0.0003 3.0849

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0770 -52.4034 -57.3460 6.0194 -0.0027 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -512.614689978 Eh
Zero-point correction 0.123834 Eh
Thermal correction to Energy 0.133121 Eh
Thermal correction to Enthalpy 0.134065 Eh
Thermal correction to Gibbs Free Energy 0.089109 Eh
Sum of electronic and zero-point Energies -512.490856 Eh
Sum of electronic and thermal Energies -512.481569 Eh
Sum of electronic and thermal Enthalpies -512.480625 Eh
Sum of electronic and thermal Free Energies -512.525581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0593 -0.3994 0.0003 3.0853

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2521 -63.5358 -57.3459 -5.6764 0.0016 0.0020

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