GENERAL INFO

Title: 000220250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133606
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H22S
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: -1096.14388417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0499 0.0748 1.5491 1.5517

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7254 -118.0605 -120.9441 -3.9569 -0.3113 0.0901

JOB |

Energies

Energy Value Units
SCF Done: -1096.14388358 Eh
Zero-point correction 0.341558 Eh
Thermal correction to Energy 0.363022 Eh
Thermal correction to Enthalpy 0.363966 Eh
Thermal correction to Gibbs Free Energy 0.288601 Eh
Sum of electronic and zero-point Energies -1095.802326 Eh
Sum of electronic and thermal Energies -1095.780862 Eh
Sum of electronic and thermal Enthalpies -1095.779918 Eh
Sum of electronic and thermal Free Energies -1095.855282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0529 -1.5498 -0.0555 1.5517

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6991 -120.7411 -118.0910 -0.3830 -3.9195 0.1369

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