GENERAL INFO

Title: 000032793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19336
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 26 S 1
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: -870.137645241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7489 1.6967 0.0385 1.8551

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9633 -98.5685 -91.7000 -1.5020 -1.1384 -0.1415

JOB |

Energies

Energy Value Units
SCF Done: -870.137550269 Eh
Zero-point correction 0.350859 Eh
Thermal correction to Energy 0.368203 Eh
Thermal correction to Enthalpy 0.369147 Eh
Thermal correction to Gibbs Free Energy 0.308975 Eh
Sum of electronic and zero-point Energies -869.786691 Eh
Sum of electronic and thermal Energies -869.769348 Eh
Sum of electronic and thermal Enthalpies -869.768403 Eh
Sum of electronic and thermal Free Energies -869.828575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4992 1.7780 -0.1779 1.8553

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4467 -97.3652 -92.0391 2.0723 -1.3877 0.8974

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