GENERAL INFO

Title: 000080517
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50592
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: -870.181045501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4267 -1.5846 -1.0318 1.9385

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0529 -97.8967 -93.3395 -2.8145 0.0992 -1.8808

JOB |

Energies

Energy Value Units
SCF Done: -870.180977516 Eh
Zero-point correction 0.354066 Eh
Thermal correction to Energy 0.372876 Eh
Thermal correction to Enthalpy 0.373821 Eh
Thermal correction to Gibbs Free Energy 0.302956 Eh
Sum of electronic and zero-point Energies -869.826911 Eh
Sum of electronic and thermal Energies -869.808101 Eh
Sum of electronic and thermal Enthalpies -869.807157 Eh
Sum of electronic and thermal Free Energies -869.878021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4378 -1.6842 0.8541 1.9385

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0791 -97.8572 -92.9267 2.7855 0.4108 1.1930

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