GENERAL INFO

Title: 000144538
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77132
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 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: -981.946171807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3054 2.2872 1.6764 3.6547

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9056 -111.5546 -104.5196 -6.5951 -5.6907 -0.6520

JOB |

Energies

Energy Value Units
SCF Done: -981.946170046 Eh
Zero-point correction 0.326161 Eh
Thermal correction to Energy 0.344354 Eh
Thermal correction to Enthalpy 0.345298 Eh
Thermal correction to Gibbs Free Energy 0.280562 Eh
Sum of electronic and zero-point Energies -981.620009 Eh
Sum of electronic and thermal Energies -981.601816 Eh
Sum of electronic and thermal Enthalpies -981.600872 Eh
Sum of electronic and thermal Free Energies -981.665608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4263 -2.6816 -0.5238 3.6540

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9249 -106.8683 -107.5909 -7.9999 -0.8652 -4.2332

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