GENERAL INFO

Title: 000142634
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76231
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 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: -789.305468454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5312 -1.8326 0.6145 2.0046

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8428 -79.8221 -76.2797 -3.2621 1.0370 0.6322

JOB |

Energies

Energy Value Units
SCF Done: -789.305441586 Eh
Zero-point correction 0.259166 Eh
Thermal correction to Energy 0.270343 Eh
Thermal correction to Enthalpy 0.271287 Eh
Thermal correction to Gibbs Free Energy 0.222908 Eh
Sum of electronic and zero-point Energies -789.046275 Eh
Sum of electronic and thermal Energies -789.035098 Eh
Sum of electronic and thermal Enthalpies -789.034154 Eh
Sum of electronic and thermal Free Energies -789.082534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6154 1.8209 0.5683 2.0043

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9954 -79.1241 -76.2279 -3.2730 -0.9178 -0.3990

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