GENERAL INFO

Title: 000241688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147000
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H12O3S3
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: -1654.64700609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0095 -0.0089 1.5024 1.5025

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3532 -109.3551 -92.5065 0.0025 -0.1227 -0.1228

JOB |

Energies

Energy Value Units
SCF Done: -1654.64700597 Eh
Zero-point correction 0.173550 Eh
Thermal correction to Energy 0.189708 Eh
Thermal correction to Enthalpy 0.190652 Eh
Thermal correction to Gibbs Free Energy 0.130871 Eh
Sum of electronic and zero-point Energies -1654.473456 Eh
Sum of electronic and thermal Energies -1654.457298 Eh
Sum of electronic and thermal Enthalpies -1654.456354 Eh
Sum of electronic and thermal Free Energies -1654.516135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0101 -1.5023 1.5023

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3581 -109.3532 -92.8454 -0.0002 -0.0076 -0.1381

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