GENERAL INFO

Title: 000140289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72837
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -865.391268804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4111 2.3639 -0.1390 2.4034

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0761 -96.5600 -82.4734 0.7454 0.5497 2.0768

JOB |

Energies

Energy Value Units
SCF Done: -865.391329934 Eh
Zero-point correction 0.271597 Eh
Thermal correction to Energy 0.283014 Eh
Thermal correction to Enthalpy 0.283958 Eh
Thermal correction to Gibbs Free Energy 0.235440 Eh
Sum of electronic and zero-point Energies -865.119733 Eh
Sum of electronic and thermal Energies -865.108316 Eh
Sum of electronic and thermal Enthalpies -865.107372 Eh
Sum of electronic and thermal Free Energies -865.155890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0679 1.2221 0.0856 2.4035

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3340 -89.3781 -82.3935 -4.5809 -0.9391 -1.5648

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