GENERAL INFO

Title: 000237356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144565
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H26OS
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: -945.299209840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6646 -2.6303 -0.1267 2.7159

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0455 -99.8932 -98.4646 12.6073 -0.2936 -0.8958

JOB |

Energies

Energy Value Units
SCF Done: -945.299175155 Eh
Zero-point correction 0.355642 Eh
Thermal correction to Energy 0.375523 Eh
Thermal correction to Enthalpy 0.376467 Eh
Thermal correction to Gibbs Free Energy 0.302061 Eh
Sum of electronic and zero-point Energies -944.943533 Eh
Sum of electronic and thermal Energies -944.923652 Eh
Sum of electronic and thermal Enthalpies -944.922708 Eh
Sum of electronic and thermal Free Energies -944.997114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5971 -2.6004 -0.5079 2.7160

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2445 -98.3435 -98.7705 11.8475 1.3073 -1.0210

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