GENERAL INFO

Title: 000144004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77518
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 O 1 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: -708.625288831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3041 0.8235 -0.7733 1.7254

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0471 -62.4475 -56.8816 -0.2130 -1.5966 -0.1368

JOB |

Energies

Energy Value Units
SCF Done: -708.625328420 Eh
Zero-point correction 0.169795 Eh
Thermal correction to Energy 0.179361 Eh
Thermal correction to Enthalpy 0.180305 Eh
Thermal correction to Gibbs Free Energy 0.135527 Eh
Sum of electronic and zero-point Energies -708.455533 Eh
Sum of electronic and thermal Energies -708.445967 Eh
Sum of electronic and thermal Enthalpies -708.445023 Eh
Sum of electronic and thermal Free Energies -708.489802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3710 0.7368 0.7431 1.7247

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9689 -62.1581 -56.7077 -0.2812 -1.5380 0.4772

Report data Creative Commons License
This HTML file Creative Commons License