GENERAL INFO

Title: 000264841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167076
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16O2S2
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: -1526.49122450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3194 0.8553 0.0442 4.4035

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4942 -131.8226 -128.0739 14.8743 6.2348 -0.8316

JOB |

Energies

Energy Value Units
SCF Done: -1526.49122101 Eh
Zero-point correction 0.267815 Eh
Thermal correction to Energy 0.287409 Eh
Thermal correction to Enthalpy 0.288354 Eh
Thermal correction to Gibbs Free Energy 0.215123 Eh
Sum of electronic and zero-point Energies -1526.223406 Eh
Sum of electronic and thermal Energies -1526.203812 Eh
Sum of electronic and thermal Enthalpies -1526.202867 Eh
Sum of electronic and thermal Free Energies -1526.276098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3458 -0.5885 0.4012 4.4038

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5598 -129.9026 -128.3376 -15.3053 2.2904 1.0447

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