GENERAL INFO

Title: 000031644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20051
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: -590.111853201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6818 -2.3814 2.1224 3.2620

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5375 -71.6092 -67.8004 -12.7858 0.2364 -1.3251

JOB |

Energies

Energy Value Units
SCF Done: -590.111831786 Eh
Zero-point correction 0.172361 Eh
Thermal correction to Energy 0.184944 Eh
Thermal correction to Enthalpy 0.185888 Eh
Thermal correction to Gibbs Free Energy 0.131381 Eh
Sum of electronic and zero-point Energies -589.939471 Eh
Sum of electronic and thermal Energies -589.926888 Eh
Sum of electronic and thermal Enthalpies -589.925944 Eh
Sum of electronic and thermal Free Energies -589.980450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6526 2.4842 2.0108 3.2620

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0086 -72.0523 -68.0105 -12.5510 0.2478 1.5397

Report data Creative Commons License
This HTML file Creative Commons License