GENERAL INFO

Title: 000291851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181569
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12O4S4
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: -2318.07251737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4978 -0.7904 -4.6338 4.9335

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6269 -126.0839 -152.5486 7.4261 7.7190 -9.4959

JOB |

Energies

Energy Value Units
SCF Done: -2318.07252683 Eh
Zero-point correction 0.207874 Eh
Thermal correction to Energy 0.230488 Eh
Thermal correction to Enthalpy 0.231432 Eh
Thermal correction to Gibbs Free Energy 0.151753 Eh
Sum of electronic and zero-point Energies -2317.864652 Eh
Sum of electronic and thermal Energies -2317.842039 Eh
Sum of electronic and thermal Enthalpies -2317.841094 Eh
Sum of electronic and thermal Free Energies -2317.920774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9634 -1.1816 4.3690 4.9334

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2292 -128.5002 -146.9576 -8.9357 7.0391 11.0161

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