GENERAL INFO

Title: 000158087
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97254
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 O 4 S 2
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: -1641.25937798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5208 0.5820 1.8373 3.1732

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0397 -121.5980 -136.6679 -7.7754 -5.2997 0.7769

JOB |

Energies

Energy Value Units
SCF Done: -1641.25945711 Eh
Zero-point correction 0.313684 Eh
Thermal correction to Energy 0.335362 Eh
Thermal correction to Enthalpy 0.336306 Eh
Thermal correction to Gibbs Free Energy 0.262771 Eh
Sum of electronic and zero-point Energies -1640.945773 Eh
Sum of electronic and thermal Energies -1640.924096 Eh
Sum of electronic and thermal Enthalpies -1640.923151 Eh
Sum of electronic and thermal Free Energies -1640.996686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9441 0.1460 1.1736 3.1728

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8594 -123.0060 -138.3285 -6.6264 0.7982 0.6854

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