GENERAL INFO

Title: 000297915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188804
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H30O2S
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: -1098.82682738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -5.2394 0.0027 5.2394

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0949 -123.3522 -122.8250 0.0019 0.0130 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1098.82682743 Eh
Zero-point correction 0.416265 Eh
Thermal correction to Energy 0.440236 Eh
Thermal correction to Enthalpy 0.441181 Eh
Thermal correction to Gibbs Free Energy 0.357932 Eh
Sum of electronic and zero-point Energies -1098.410563 Eh
Sum of electronic and thermal Energies -1098.386591 Eh
Sum of electronic and thermal Enthalpies -1098.385647 Eh
Sum of electronic and thermal Free Energies -1098.468895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -5.2394 -0.0005 5.2394

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0949 -123.4694 -122.8250 0.0000 -0.0161 0.0001

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