GENERAL INFO

Title: 000240096
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152796
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H20O5S2
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: -2058.74548408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8235 -4.2520 -1.5163 4.8687

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.9754 -163.9771 -189.9735 14.4045 8.6110 1.6052

JOB |

Energies

Energy Value Units
SCF Done: -2058.74546448 Eh
Zero-point correction 0.369048 Eh
Thermal correction to Energy 0.398796 Eh
Thermal correction to Enthalpy 0.399740 Eh
Thermal correction to Gibbs Free Energy 0.304253 Eh
Sum of electronic and zero-point Energies -2058.376417 Eh
Sum of electronic and thermal Energies -2058.346669 Eh
Sum of electronic and thermal Enthalpies -2058.345725 Eh
Sum of electronic and thermal Free Energies -2058.441212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2963 4.2506 2.3539 4.8679

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7233 -174.1123 -192.0803 -5.8486 -5.2285 0.0949

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