GENERAL INFO

Title: 000284313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180082
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22O3S2
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: -1605.20467987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4219 0.8686 -4.2732 4.9880

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6083 -120.3734 -141.2878 6.5741 -7.5587 -9.9341

JOB |

Energies

Energy Value Units
SCF Done: -1605.20456759 Eh
Zero-point correction 0.340748 Eh
Thermal correction to Energy 0.363121 Eh
Thermal correction to Enthalpy 0.364066 Eh
Thermal correction to Gibbs Free Energy 0.286673 Eh
Sum of electronic and zero-point Energies -1604.863820 Eh
Sum of electronic and thermal Energies -1604.841446 Eh
Sum of electronic and thermal Enthalpies -1604.840502 Eh
Sum of electronic and thermal Free Energies -1604.917895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1013 -1.3410 4.3195 4.9871

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3369 -121.5873 -142.0337 -9.4858 7.5866 -8.0102

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