GENERAL INFO

Title: 000278109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177285
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H26O3S2
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: -1835.93158964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6538 3.6904 -5.1494 6.5476

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2338 -160.2907 -181.5139 16.7040 -7.2635 3.0071

JOB |

Energies

Energy Value Units
SCF Done: -1835.93146258 Eh
Zero-point correction 0.419781 Eh
Thermal correction to Energy 0.447084 Eh
Thermal correction to Enthalpy 0.448028 Eh
Thermal correction to Gibbs Free Energy 0.358344 Eh
Sum of electronic and zero-point Energies -1835.511682 Eh
Sum of electronic and thermal Energies -1835.484379 Eh
Sum of electronic and thermal Enthalpies -1835.483435 Eh
Sum of electronic and thermal Free Energies -1835.573118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1129 4.0717 4.6717 6.5474

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7064 -164.6800 -179.8226 -15.7414 -5.5867 -5.1946

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