GENERAL INFO

Title: 000094101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62019
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 O 2 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: -940.778724656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2893 -0.1195 -2.5108 3.3999

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2277 -83.9069 -91.8168 0.6628 -6.7403 1.4797

JOB |

Energies

Energy Value Units
SCF Done: -940.778689658 Eh
Zero-point correction 0.282384 Eh
Thermal correction to Energy 0.299302 Eh
Thermal correction to Enthalpy 0.300246 Eh
Thermal correction to Gibbs Free Energy 0.238198 Eh
Sum of electronic and zero-point Energies -940.496306 Eh
Sum of electronic and thermal Energies -940.479388 Eh
Sum of electronic and thermal Enthalpies -940.478444 Eh
Sum of electronic and thermal Free Energies -940.540491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2445 0.3009 2.5361 3.4000

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2583 -83.7482 -92.1953 -0.1093 6.9735 0.7611

Report data Creative Commons License
This HTML file Creative Commons License