GENERAL INFO

Title: 000284760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179687
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H34S
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: -1027.18199262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0013 -1.3046 1.3046

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0860 -117.8667 -118.4826 -4.2246 -0.0048 0.0022

JOB |

Energies

Energy Value Units
SCF Done: -1027.18206362 Eh
Zero-point correction 0.465597 Eh
Thermal correction to Energy 0.489566 Eh
Thermal correction to Enthalpy 0.490511 Eh
Thermal correction to Gibbs Free Energy 0.408247 Eh
Sum of electronic and zero-point Energies -1026.716466 Eh
Sum of electronic and thermal Energies -1026.692497 Eh
Sum of electronic and thermal Enthalpies -1026.691553 Eh
Sum of electronic and thermal Free Energies -1026.773816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.0001 1.3051 1.3051

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4204 -117.5335 -118.4794 4.2427 0.0005 0.0001

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