GENERAL INFO

Title: 000285681
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179094
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H16O5S2
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: -1485.67499332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2938 -3.8764 1.0000 4.6139

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8990 -99.2062 -108.9542 -6.0007 -5.1496 -1.7493

JOB |

Energies

Energy Value Units
SCF Done: -1485.67499419 Eh
Zero-point correction 0.245603 Eh
Thermal correction to Energy 0.262625 Eh
Thermal correction to Enthalpy 0.263569 Eh
Thermal correction to Gibbs Free Energy 0.199559 Eh
Sum of electronic and zero-point Energies -1485.429391 Eh
Sum of electronic and thermal Energies -1485.412369 Eh
Sum of electronic and thermal Enthalpies -1485.411425 Eh
Sum of electronic and thermal Free Energies -1485.475436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0027 3.9755 -1.2111 4.6133

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8023 -99.1505 -108.5807 7.1895 4.5374 -2.0449

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