GENERAL INFO

Title: 000227691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142980
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H22O2S2
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: -1644.38509785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1657 -1.0622 0.7252 3.4170

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0558 -134.4484 -154.9263 5.5967 -11.0545 3.6503

JOB |

Energies

Energy Value Units
SCF Done: -1644.38502358 Eh
Zero-point correction 0.354021 Eh
Thermal correction to Energy 0.376489 Eh
Thermal correction to Enthalpy 0.377433 Eh
Thermal correction to Gibbs Free Energy 0.296574 Eh
Sum of electronic and zero-point Energies -1644.031003 Eh
Sum of electronic and thermal Energies -1644.008535 Eh
Sum of electronic and thermal Enthalpies -1644.007591 Eh
Sum of electronic and thermal Free Energies -1644.088449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0641 1.1738 -0.9554 3.4175

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2284 -135.1854 -156.3245 -5.5039 8.6684 4.5415

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