GENERAL INFO

Title: 000115626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93786
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 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: -669.333626596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4422 0.1798 -1.4064 1.4852

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1545 -49.3248 -52.3265 -7.0989 -2.7952 -2.0475

JOB |

Energies

Energy Value Units
SCF Done: -669.333607514 Eh
Zero-point correction 0.138899 Eh
Thermal correction to Energy 0.147396 Eh
Thermal correction to Enthalpy 0.148340 Eh
Thermal correction to Gibbs Free Energy 0.105505 Eh
Sum of electronic and zero-point Energies -669.194709 Eh
Sum of electronic and thermal Energies -669.186212 Eh
Sum of electronic and thermal Enthalpies -669.185267 Eh
Sum of electronic and thermal Free Energies -669.228103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4367 0.4405 1.3495 1.4853

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4040 -48.1911 -52.9889 6.0344 -4.6664 1.0389

Report data Creative Commons License
This HTML file Creative Commons License