GENERAL INFO

Title: 000289544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183323
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H9NO4
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: -627.004182237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1309 3.5108 -0.0067 4.7041

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.3816 -83.7239 -68.8106 6.4746 -0.0541 -0.0111

JOB |

Energies

Energy Value Units
SCF Done: -627.004183996 Eh
Zero-point correction 0.155630 Eh
Thermal correction to Energy 0.166857 Eh
Thermal correction to Enthalpy 0.167801 Eh
Thermal correction to Gibbs Free Energy 0.118267 Eh
Sum of electronic and zero-point Energies -626.848554 Eh
Sum of electronic and thermal Energies -626.837327 Eh
Sum of electronic and thermal Enthalpies -626.836383 Eh
Sum of electronic and thermal Free Energies -626.885917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1797 3.4666 0.0012 4.7040

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.9385 -83.8624 -68.8106 6.0557 0.0040 -0.0002

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