GENERAL INFO

Title: 000118641
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93001
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 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: -787.141439011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0564 0.9145 -0.3929 0.9970

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2899 -74.7039 -70.1793 1.4836 -3.5048 2.1051

JOB |

Energies

Energy Value Units
SCF Done: -787.141438488 Eh
Zero-point correction 0.223127 Eh
Thermal correction to Energy 0.236754 Eh
Thermal correction to Enthalpy 0.237698 Eh
Thermal correction to Gibbs Free Energy 0.181727 Eh
Sum of electronic and zero-point Energies -786.918311 Eh
Sum of electronic and thermal Energies -786.904684 Eh
Sum of electronic and thermal Enthalpies -786.903740 Eh
Sum of electronic and thermal Free Energies -786.959712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0511 0.8622 0.4990 0.9975

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4613 -74.0818 -70.8541 -0.9455 -3.9244 -2.8775

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