GENERAL INFO

Title: 000134998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70198
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -986.745698465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0561 1.9524 -0.1514 2.2249

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4770 -113.7165 -110.2880 9.4349 0.6614 -1.6351

JOB |

Energies

Energy Value Units
SCF Done: -986.745704800 Eh
Zero-point correction 0.418175 Eh
Thermal correction to Energy 0.438826 Eh
Thermal correction to Enthalpy 0.439770 Eh
Thermal correction to Gibbs Free Energy 0.365146 Eh
Sum of electronic and zero-point Energies -986.327530 Eh
Sum of electronic and thermal Energies -986.306879 Eh
Sum of electronic and thermal Enthalpies -986.305934 Eh
Sum of electronic and thermal Free Energies -986.380558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0236 -1.9713 0.1287 2.2250

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2510 -113.0261 -110.3266 -9.3173 -0.8198 -1.6867

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