GENERAL INFO

Title: 000083731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55222
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 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: -706.208255918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9788 -1.3762 -1.3916 2.1883

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8068 -51.1266 -57.4305 -0.5028 -6.7108 0.5097

JOB |

Energies

Energy Value Units
SCF Done: -706.208254255 Eh
Zero-point correction 0.125281 Eh
Thermal correction to Energy 0.133370 Eh
Thermal correction to Enthalpy 0.134314 Eh
Thermal correction to Gibbs Free Energy 0.091610 Eh
Sum of electronic and zero-point Energies -706.082974 Eh
Sum of electronic and thermal Energies -706.074885 Eh
Sum of electronic and thermal Enthalpies -706.073941 Eh
Sum of electronic and thermal Free Energies -706.116644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8711 1.9682 0.3946 2.1882

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9535 -52.6458 -56.5248 4.6360 5.3580 -3.2240

Report data Creative Commons License
This HTML file Creative Commons License