GENERAL INFO

Title: 000027251
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18632
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 O 3 S 1
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: -858.743328389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6049 5.9814 3.1565 7.2475

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7348 -74.1542 -71.5691 -9.6374 -6.0424 2.7525

JOB |

Energies

Energy Value Units
SCF Done: -858.743329128 Eh
Zero-point correction 0.175814 Eh
Thermal correction to Energy 0.186930 Eh
Thermal correction to Enthalpy 0.187874 Eh
Thermal correction to Gibbs Free Energy 0.138029 Eh
Sum of electronic and zero-point Energies -858.567515 Eh
Sum of electronic and thermal Energies -858.556399 Eh
Sum of electronic and thermal Enthalpies -858.555455 Eh
Sum of electronic and thermal Free Energies -858.605300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6499 -6.0862 -2.9089 7.2474

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6008 -72.4994 -72.6832 8.9112 4.2527 2.4048

Report data Creative Commons License
This HTML file Creative Commons License