GENERAL INFO

Title: 000270332
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173168
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H20O4S2
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: -1488.76244876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7298 3.5220 -0.2761 5.9035

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1687 -102.8219 -124.2085 -10.0761 0.7232 0.2211

JOB |

Energies

Energy Value Units
SCF Done: -1488.76248896 Eh
Zero-point correction 0.290249 Eh
Thermal correction to Energy 0.309849 Eh
Thermal correction to Enthalpy 0.310793 Eh
Thermal correction to Gibbs Free Energy 0.242591 Eh
Sum of electronic and zero-point Energies -1488.472240 Eh
Sum of electronic and thermal Energies -1488.452640 Eh
Sum of electronic and thermal Enthalpies -1488.451696 Eh
Sum of electronic and thermal Free Energies -1488.519898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7969 3.4385 -0.1261 5.9034

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3455 -102.8340 -124.3487 -10.5621 -0.6348 0.6654

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