GENERAL INFO

Title: 000006642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3475
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 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: -1012.16198045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1907 4.2873 0.0322 4.4496

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2944 -102.7337 -89.4874 -7.4387 -0.0851 -0.1580

JOB |

Energies

Energy Value Units
SCF Done: -1012.16195948 Eh
Zero-point correction 0.220293 Eh
Thermal correction to Energy 0.235187 Eh
Thermal correction to Enthalpy 0.236132 Eh
Thermal correction to Gibbs Free Energy 0.175602 Eh
Sum of electronic and zero-point Energies -1011.941667 Eh
Sum of electronic and thermal Energies -1011.926772 Eh
Sum of electronic and thermal Enthalpies -1011.925828 Eh
Sum of electronic and thermal Free Energies -1011.986357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0817 -4.3160 -0.0176 4.4495

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3033 -101.1000 -89.4866 9.2302 0.0627 -0.1128

Report data Creative Commons License
This HTML file Creative Commons License