GENERAL INFO

Title: 000225655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134431
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H16O3S2
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: -1373.43887323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8232 5.5467 -0.0527 5.6077

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1861 -105.4866 -103.5312 -11.1341 -2.6984 -0.2265

JOB |

Energies

Energy Value Units
SCF Done: -1373.43887145 Eh
Zero-point correction 0.238603 Eh
Thermal correction to Energy 0.256900 Eh
Thermal correction to Enthalpy 0.257844 Eh
Thermal correction to Gibbs Free Energy 0.187717 Eh
Sum of electronic and zero-point Energies -1373.200268 Eh
Sum of electronic and thermal Energies -1373.181971 Eh
Sum of electronic and thermal Enthalpies -1373.181027 Eh
Sum of electronic and thermal Free Energies -1373.251154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0871 -5.4546 0.7157 5.6078

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6675 -102.2742 -103.4526 11.5335 2.7626 2.1790

Report data Creative Commons License
This HTML file Creative Commons License