GENERAL INFO

Title: 000109322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85405
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: -789.296071149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0131 -1.3296 -1.5909 2.0734

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6543 -77.9676 -78.5356 -0.4015 -1.3926 -1.6368

JOB |

Energies

Energy Value Units
SCF Done: -789.296031147 Eh
Zero-point correction 0.256678 Eh
Thermal correction to Energy 0.268862 Eh
Thermal correction to Enthalpy 0.269806 Eh
Thermal correction to Gibbs Free Energy 0.219612 Eh
Sum of electronic and zero-point Energies -789.039353 Eh
Sum of electronic and thermal Energies -789.027169 Eh
Sum of electronic and thermal Enthalpies -789.026225 Eh
Sum of electronic and thermal Free Energies -789.076419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0400 1.8470 0.9416 2.0736

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7300 -78.7683 -77.1566 1.0281 1.1928 -1.1140

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