GENERAL INFO

Title: 000145017
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79634
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 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: -943.846004542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0446 -0.0325 -1.5085 1.5095

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2011 -95.9216 -105.7653 -0.0138 0.7030 0.1473

JOB |

Energies

Energy Value Units
SCF Done: -943.845917330 Eh
Zero-point correction 0.318748 Eh
Thermal correction to Energy 0.336425 Eh
Thermal correction to Enthalpy 0.337369 Eh
Thermal correction to Gibbs Free Energy 0.274844 Eh
Sum of electronic and zero-point Energies -943.527169 Eh
Sum of electronic and thermal Energies -943.509492 Eh
Sum of electronic and thermal Enthalpies -943.508548 Eh
Sum of electronic and thermal Free Energies -943.571073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0257 -0.0674 -1.5079 1.5096

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1688 -96.0034 -105.5426 -0.0305 -0.0276 -0.9889

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