GENERAL INFO

Title: 000150618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99836
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 19 Cl 1 S 2
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: -1647.85509024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0210 0.5947 0.7342 2.2310

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1366 -105.3712 -106.3473 -1.9857 0.5352 0.1823

JOB |

Energies

Energy Value Units
SCF Done: -1647.85516179 Eh
Zero-point correction 0.270500 Eh
Thermal correction to Energy 0.287123 Eh
Thermal correction to Enthalpy 0.288067 Eh
Thermal correction to Gibbs Free Energy 0.222746 Eh
Sum of electronic and zero-point Energies -1647.584661 Eh
Sum of electronic and thermal Energies -1647.568039 Eh
Sum of electronic and thermal Enthalpies -1647.567095 Eh
Sum of electronic and thermal Free Energies -1647.632416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0085 0.0965 -0.9670 2.2313

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9842 -105.8606 -105.6684 1.7089 0.3259 0.5000

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