GENERAL INFO

Title: 000085731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54074
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: -870.177308891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0711 0.3252 0.7186 2.2162

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6579 -91.2431 -91.9981 -2.9519 -4.4714 -2.4815

JOB |

Energies

Energy Value Units
SCF Done: -870.177310066 Eh
Zero-point correction 0.352158 Eh
Thermal correction to Energy 0.370613 Eh
Thermal correction to Enthalpy 0.371558 Eh
Thermal correction to Gibbs Free Energy 0.303459 Eh
Sum of electronic and zero-point Energies -869.825152 Eh
Sum of electronic and thermal Energies -869.806697 Eh
Sum of electronic and thermal Enthalpies -869.805753 Eh
Sum of electronic and thermal Free Energies -869.873851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0780 0.2847 0.7158 2.2162

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8276 -91.0834 -92.0181 -2.2143 -4.1390 -2.3554

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