GENERAL INFO

Title: 000089360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58124
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 26 O 1 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: -945.310080519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5484 -0.0583 2.7100 3.1217

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9631 -97.4556 -99.0427 -1.3170 -14.8408 -0.4133

JOB |

Energies

Energy Value Units
SCF Done: -945.310075411 Eh
Zero-point correction 0.355180 Eh
Thermal correction to Energy 0.374086 Eh
Thermal correction to Enthalpy 0.375030 Eh
Thermal correction to Gibbs Free Energy 0.305631 Eh
Sum of electronic and zero-point Energies -944.954895 Eh
Sum of electronic and thermal Energies -944.935989 Eh
Sum of electronic and thermal Enthalpies -944.935045 Eh
Sum of electronic and thermal Free Energies -945.004444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5024 0.7779 2.6235 3.1217

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8150 -97.5318 -98.0817 -5.6862 -12.9144 -0.2868

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