GENERAL INFO

Title: 000095883
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60572
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 N 1 O 4
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: -590.195618810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6596 -0.2065 -0.2714 0.7426

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7922 -67.9908 -59.3945 -3.2665 1.8130 -0.8666

JOB |

Energies

Energy Value Units
SCF Done: -590.195573225 Eh
Zero-point correction 0.174050 Eh
Thermal correction to Energy 0.186735 Eh
Thermal correction to Enthalpy 0.187679 Eh
Thermal correction to Gibbs Free Energy 0.133564 Eh
Sum of electronic and zero-point Energies -590.021523 Eh
Sum of electronic and thermal Energies -590.008838 Eh
Sum of electronic and thermal Enthalpies -590.007894 Eh
Sum of electronic and thermal Free Energies -590.062009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6567 -0.2909 -0.1883 0.7425

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4791 -67.2695 -60.4326 -2.0667 3.0916 2.7548

Report data Creative Commons License
This HTML file Creative Commons License