GENERAL INFO

Title: 000234024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138309
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H12O2S
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: -783.780172448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4001 -1.3996 -0.3552 1.4984

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5153 -55.9339 -68.0359 3.6963 -3.3133 1.2882

JOB |

Energies

Energy Value Units
SCF Done: -783.780259695 Eh
Zero-point correction 0.172607 Eh
Thermal correction to Energy 0.184347 Eh
Thermal correction to Enthalpy 0.185291 Eh
Thermal correction to Gibbs Free Energy 0.133612 Eh
Sum of electronic and zero-point Energies -783.607653 Eh
Sum of electronic and thermal Energies -783.595913 Eh
Sum of electronic and thermal Enthalpies -783.594969 Eh
Sum of electronic and thermal Free Energies -783.646647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3083 1.3463 -0.5814 1.4985

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5414 -59.6618 -63.8429 0.1228 5.2491 -5.4828

Report data Creative Commons License
This HTML file Creative Commons License