GENERAL INFO

Title: 000284291
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180089
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20O4S2
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: -1641.10212408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6366 -1.1702 -0.4587 1.4089

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1963 -126.7885 -138.4751 27.5832 3.5613 -1.4536

JOB |

Energies

Energy Value Units
SCF Done: -1641.10199674 Eh
Zero-point correction 0.315844 Eh
Thermal correction to Energy 0.338095 Eh
Thermal correction to Enthalpy 0.339039 Eh
Thermal correction to Gibbs Free Energy 0.261097 Eh
Sum of electronic and zero-point Energies -1640.786152 Eh
Sum of electronic and thermal Energies -1640.763901 Eh
Sum of electronic and thermal Enthalpies -1640.762957 Eh
Sum of electronic and thermal Free Energies -1640.840900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3402 -1.3662 0.0205 1.4080

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2490 -141.3688 -136.4262 -29.0421 -7.1885 2.3810

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