GENERAL INFO

Title: 000241855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146904
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H18O2S2
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: -1717.99002292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5155 -3.1548 5.8889 6.8505

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7374 -142.3446 -169.0506 4.3178 3.0926 13.5927

JOB |

Energies

Energy Value Units
SCF Done: -1717.98992872 Eh
Zero-point correction 0.320390 Eh
Thermal correction to Energy 0.343758 Eh
Thermal correction to Enthalpy 0.344702 Eh
Thermal correction to Gibbs Free Energy 0.262186 Eh
Sum of electronic and zero-point Energies -1717.669539 Eh
Sum of electronic and thermal Energies -1717.646171 Eh
Sum of electronic and thermal Enthalpies -1717.645227 Eh
Sum of electronic and thermal Free Energies -1717.727743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6925 -0.2757 -6.6325 6.8506

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9314 -135.4067 -169.6418 -5.6395 -1.2434 -2.4976

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