GENERAL INFO

Title: 000021715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14137
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: -590.181650694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2318 2.0830 0.9288 2.5921

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5208 -59.3851 -72.1758 -3.5404 0.3449 0.7656

JOB |

Energies

Energy Value Units
SCF Done: -590.181650980 Eh
Zero-point correction 0.173114 Eh
Thermal correction to Energy 0.186032 Eh
Thermal correction to Enthalpy 0.186976 Eh
Thermal correction to Gibbs Free Energy 0.132091 Eh
Sum of electronic and zero-point Energies -590.008537 Eh
Sum of electronic and thermal Energies -589.995619 Eh
Sum of electronic and thermal Enthalpies -589.994675 Eh
Sum of electronic and thermal Free Energies -590.049560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2398 -2.1961 -0.5986 2.5919

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4661 -59.3182 -72.1945 3.4879 -0.1511 -0.7008

Report data Creative Commons License
This HTML file Creative Commons License