GENERAL INFO

Title: 000279272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175502
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18S
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: -865.382007319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3588 1.2273 0.0015 2.6590

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8851 -88.9295 -82.2955 -6.8544 -0.0081 -0.0058

JOB |

Energies

Energy Value Units
SCF Done: -865.381883619 Eh
Zero-point correction 0.269355 Eh
Thermal correction to Energy 0.282177 Eh
Thermal correction to Enthalpy 0.283122 Eh
Thermal correction to Gibbs Free Energy 0.230431 Eh
Sum of electronic and zero-point Energies -865.112529 Eh
Sum of electronic and thermal Energies -865.099706 Eh
Sum of electronic and thermal Enthalpies -865.098762 Eh
Sum of electronic and thermal Free Energies -865.151453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5023 0.8993 0.0001 2.6590

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4887 -87.0184 -82.2969 5.3473 0.0006 -0.0003

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