GENERAL INFO

Title: 000250506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156088
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H18O4S2
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: -1411.46414862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 0.0001 1.3701 1.3701

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4357 -112.1965 -93.5688 23.3672 -0.0019 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -1411.46406489 Eh
Zero-point correction 0.253286 Eh
Thermal correction to Energy 0.273238 Eh
Thermal correction to Enthalpy 0.274182 Eh
Thermal correction to Gibbs Free Energy 0.201764 Eh
Sum of electronic and zero-point Energies -1411.210778 Eh
Sum of electronic and thermal Energies -1411.190827 Eh
Sum of electronic and thermal Enthalpies -1411.189883 Eh
Sum of electronic and thermal Free Energies -1411.262300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 1.3704 0.0000 1.3704

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0194 -92.4264 -114.6117 -0.0008 -23.0984 -0.0003

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