GENERAL INFO

Title: 000109851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84942
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 O 3 S 3
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: -1886.73200573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5152 0.8044 6.8055 7.0183

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4263 -111.6916 -126.8699 1.3875 -18.7171 3.3951

JOB |

Energies

Energy Value Units
SCF Done: -1886.73203927 Eh
Zero-point correction 0.275605 Eh
Thermal correction to Energy 0.298799 Eh
Thermal correction to Enthalpy 0.299743 Eh
Thermal correction to Gibbs Free Energy 0.219552 Eh
Sum of electronic and zero-point Energies -1886.456434 Eh
Sum of electronic and thermal Energies -1886.433240 Eh
Sum of electronic and thermal Enthalpies -1886.432296 Eh
Sum of electronic and thermal Free Energies -1886.512487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2065 -1.0705 6.9334 7.0186

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3970 -127.0318 -122.3446 -3.3389 -4.0315 -17.9830

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