GENERAL INFO

Title: 000089735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57875
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 O 4 S 2
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: -1409.34981552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7703 0.5721 0.3578 1.8946

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9688 -97.1852 -104.4892 0.6439 1.5587 -1.0913

JOB |

Energies

Energy Value Units
SCF Done: -1409.34981725 Eh
Zero-point correction 0.210548 Eh
Thermal correction to Energy 0.227702 Eh
Thermal correction to Enthalpy 0.228646 Eh
Thermal correction to Gibbs Free Energy 0.160107 Eh
Sum of electronic and zero-point Energies -1409.139270 Eh
Sum of electronic and thermal Energies -1409.122115 Eh
Sum of electronic and thermal Enthalpies -1409.121171 Eh
Sum of electronic and thermal Free Energies -1409.189711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7543 -0.5933 -0.3996 1.8946

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8259 -96.8989 -104.4998 -0.0960 -1.8882 -1.3286

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