GENERAL INFO

Title: 000268562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164390
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H18O6S2
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: -2018.66068103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0436 1.7328 1.7396 3.1946

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8988 -170.9840 -168.3145 -9.5364 4.3022 7.3867

JOB |

Energies

Energy Value Units
SCF Done: -2018.66068883 Eh
Zero-point correction 0.335893 Eh
Thermal correction to Energy 0.363888 Eh
Thermal correction to Enthalpy 0.364832 Eh
Thermal correction to Gibbs Free Energy 0.274011 Eh
Sum of electronic and zero-point Energies -2018.324796 Eh
Sum of electronic and thermal Energies -2018.296801 Eh
Sum of electronic and thermal Enthalpies -2018.295857 Eh
Sum of electronic and thermal Free Energies -2018.386677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3227 2.1894 -0.1356 3.1948

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8251 -158.8274 -178.0227 -7.3729 6.4760 0.6231

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