GENERAL INFO

Title: 000127198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67712
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 13 N 1 O 6 S 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: -2295.18668756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3507 7.5067 0.5306 7.8840

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.0063 -118.5382 -116.9496 -2.3489 6.1076 3.4201

JOB |

Energies

Energy Value Units
SCF Done: -2295.18658936 Eh
Zero-point correction 0.196057 Eh
Thermal correction to Energy 0.218130 Eh
Thermal correction to Enthalpy 0.219075 Eh
Thermal correction to Gibbs Free Energy 0.141097 Eh
Sum of electronic and zero-point Energies -2294.990532 Eh
Sum of electronic and thermal Energies -2294.968459 Eh
Sum of electronic and thermal Enthalpies -2294.967515 Eh
Sum of electronic and thermal Free Energies -2295.045492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7463 7.3520 -0.7561 7.8845

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.1280 -119.9992 -119.4526 0.1760 14.4803 -2.2888

Report data Creative Commons License
This HTML file Creative Commons License