GENERAL INFO

Title: 000244792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148946
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H9NO4
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: -588.971463243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5039 3.3954 -0.3627 3.4517

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0876 -70.7726 -68.1513 5.0133 -11.4151 5.8714

JOB |

Energies

Energy Value Units
SCF Done: -588.971479641 Eh
Zero-point correction 0.151497 Eh
Thermal correction to Energy 0.163646 Eh
Thermal correction to Enthalpy 0.164590 Eh
Thermal correction to Gibbs Free Energy 0.111370 Eh
Sum of electronic and zero-point Energies -588.819983 Eh
Sum of electronic and thermal Energies -588.807834 Eh
Sum of electronic and thermal Enthalpies -588.806890 Eh
Sum of electronic and thermal Free Energies -588.860110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6626 2.5216 2.2619 3.4516

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0130 -75.0211 -63.2915 11.9218 -3.5058 -2.2903

Report data Creative Commons License
This HTML file Creative Commons License