GENERAL INFO

Title: 000064677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39905
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 30 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: -948.677848014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0249 -0.3803 -0.8855 2.2425

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3645 -106.8369 -102.9959 2.0403 8.3500 -1.9078

JOB |

Energies

Energy Value Units
SCF Done: -948.677837472 Eh
Zero-point correction 0.408309 Eh
Thermal correction to Energy 0.429585 Eh
Thermal correction to Enthalpy 0.430529 Eh
Thermal correction to Gibbs Free Energy 0.354672 Eh
Sum of electronic and zero-point Energies -948.269529 Eh
Sum of electronic and thermal Energies -948.248253 Eh
Sum of electronic and thermal Enthalpies -948.247308 Eh
Sum of electronic and thermal Free Energies -948.323165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0279 0.3399 0.8951 2.2425

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0769 -106.6843 -103.1048 -1.2557 -7.9198 -1.8977

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