GENERAL INFO

Title: 000293610
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190452
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H30S3
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: -1896.88663866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7747 0.7427 0.1816 1.0885

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5143 -146.0696 -153.9540 -1.7166 -1.2689 0.4701

JOB |

Energies

Energy Value Units
SCF Done: -1896.88663278 Eh
Zero-point correction 0.444528 Eh
Thermal correction to Energy 0.465894 Eh
Thermal correction to Enthalpy 0.466839 Eh
Thermal correction to Gibbs Free Energy 0.396569 Eh
Sum of electronic and zero-point Energies -1896.442105 Eh
Sum of electronic and thermal Energies -1896.420738 Eh
Sum of electronic and thermal Enthalpies -1896.419794 Eh
Sum of electronic and thermal Free Energies -1896.490064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8230 -0.6877 -0.1842 1.0882

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7124 -145.8762 -153.8517 1.7056 1.4489 0.8337

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