GENERAL INFO

Title: 000133555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68290
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 26 O 2 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: -1286.84059840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7634 -0.4836 -0.8862 2.9420

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.4007 -130.2737 -139.7885 2.0524 18.5436 -4.9151

JOB |

Energies

Energy Value Units
SCF Done: -1286.84046628 Eh
Zero-point correction 0.406692 Eh
Thermal correction to Energy 0.428307 Eh
Thermal correction to Enthalpy 0.429251 Eh
Thermal correction to Gibbs Free Energy 0.357380 Eh
Sum of electronic and zero-point Energies -1286.433774 Eh
Sum of electronic and thermal Energies -1286.412160 Eh
Sum of electronic and thermal Enthalpies -1286.411215 Eh
Sum of electronic and thermal Free Energies -1286.483087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7436 -0.6302 0.8561 2.9424

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.7182 -132.0904 -139.0119 -5.2801 19.1058 6.4589

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