GENERAL INFO

Title: 000082442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52334
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 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: -1487.85005678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0990 3.9267 1.1644 4.0969

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4611 -101.0198 -119.1719 -3.3950 -11.1668 -12.6370

JOB |

Energies

Energy Value Units
SCF Done: -1487.85008421 Eh
Zero-point correction 0.266172 Eh
Thermal correction to Energy 0.285423 Eh
Thermal correction to Enthalpy 0.286367 Eh
Thermal correction to Gibbs Free Energy 0.211365 Eh
Sum of electronic and zero-point Energies -1487.583913 Eh
Sum of electronic and thermal Energies -1487.564661 Eh
Sum of electronic and thermal Enthalpies -1487.563717 Eh
Sum of electronic and thermal Free Energies -1487.638719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1867 3.8107 -1.4935 4.0972

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2376 -100.2105 -120.1953 4.4513 -14.0265 10.8395

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