GENERAL INFO

Title: 000245825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152146
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H28O2S
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: -1288.06722754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9366 -2.9238 2.5521 3.9923

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1043 -148.0297 -144.8962 -8.4418 12.1672 3.0159

JOB |

Energies

Energy Value Units
SCF Done: -1288.06720236 Eh
Zero-point correction 0.426418 Eh
Thermal correction to Energy 0.450867 Eh
Thermal correction to Enthalpy 0.451811 Eh
Thermal correction to Gibbs Free Energy 0.367582 Eh
Sum of electronic and zero-point Energies -1287.640784 Eh
Sum of electronic and thermal Energies -1287.616335 Eh
Sum of electronic and thermal Enthalpies -1287.615391 Eh
Sum of electronic and thermal Free Energies -1287.699621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9553 -2.7569 2.7250 3.9923

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6916 -148.3984 -144.9149 -7.8026 13.3247 3.4628

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