GENERAL INFO

Title: 000087242
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57037
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -707.434387958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8572 1.0990 -1.0882 5.0975

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3202 -54.8913 -55.0286 2.5506 -1.2997 0.2205

JOB |

Energies

Energy Value Units
SCF Done: -707.434352691 Eh
Zero-point correction 0.149537 Eh
Thermal correction to Energy 0.157698 Eh
Thermal correction to Enthalpy 0.158642 Eh
Thermal correction to Gibbs Free Energy 0.116474 Eh
Sum of electronic and zero-point Energies -707.284816 Eh
Sum of electronic and thermal Energies -707.276655 Eh
Sum of electronic and thermal Enthalpies -707.275711 Eh
Sum of electronic and thermal Free Energies -707.317879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8702 0.7751 1.2904 5.0975

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7548 -54.3037 -55.1977 -0.8700 -1.6978 -0.0594

Report data Creative Commons License
This HTML file Creative Commons License