GENERAL INFO

Title: 000268542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164366
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: -2018.67035733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5302 4.6632 1.1935 7.3317

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9086 -164.3506 -176.7036 6.4155 15.1481 9.0973

JOB |

Energies

Energy Value Units
SCF Done: -2018.67037455 Eh
Zero-point correction 0.336257 Eh
Thermal correction to Energy 0.364543 Eh
Thermal correction to Enthalpy 0.365487 Eh
Thermal correction to Gibbs Free Energy 0.272839 Eh
Sum of electronic and zero-point Energies -2018.334117 Eh
Sum of electronic and thermal Energies -2018.305832 Eh
Sum of electronic and thermal Enthalpies -2018.304888 Eh
Sum of electronic and thermal Free Energies -2018.397536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4685 -4.3119 -2.2924 7.3316

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9800 -158.8020 -178.6335 14.9853 -13.6092 3.6540

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