GENERAL INFO

Title: 000267650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165011
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9NO4
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: -703.075509567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0694 4.5182 -1.0335 4.6355

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8984 -75.6666 -85.4765 -5.8559 -6.7627 3.5701

JOB |

Energies

Energy Value Units
SCF Done: -703.075506136 Eh
Zero-point correction 0.167577 Eh
Thermal correction to Energy 0.181016 Eh
Thermal correction to Enthalpy 0.181960 Eh
Thermal correction to Gibbs Free Energy 0.127254 Eh
Sum of electronic and zero-point Energies -702.907929 Eh
Sum of electronic and thermal Energies -702.894490 Eh
Sum of electronic and thermal Enthalpies -702.893546 Eh
Sum of electronic and thermal Free Energies -702.948252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3552 4.4483 1.2537 4.6352

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6148 -73.8314 -85.4450 5.8988 -6.3087 -4.0734

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