GENERAL INFO

Title: 000034832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26916
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 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: -866.563219628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4600 -1.1514 0.1230 1.2460

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0458 -87.2757 -92.0337 -2.6166 0.5668 -0.7195

JOB |

Energies

Energy Value Units
SCF Done: -866.563205815 Eh
Zero-point correction 0.286674 Eh
Thermal correction to Energy 0.301942 Eh
Thermal correction to Enthalpy 0.302886 Eh
Thermal correction to Gibbs Free Energy 0.246266 Eh
Sum of electronic and zero-point Energies -866.276532 Eh
Sum of electronic and thermal Energies -866.261264 Eh
Sum of electronic and thermal Enthalpies -866.260320 Eh
Sum of electronic and thermal Free Energies -866.316939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7152 -1.0199 0.0376 1.2463

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2099 -85.8474 -92.1429 2.7492 0.1709 0.1748

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