GENERAL INFO

Title: 000080250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50800
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 O 3 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: -1169.17296474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7992 2.9771 0.1160 5.6488

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1496 -127.4916 -115.7871 -12.3241 0.2382 -0.6358

JOB |

Energies

Energy Value Units
SCF Done: -1169.17293803 Eh
Zero-point correction 0.331211 Eh
Thermal correction to Energy 0.352596 Eh
Thermal correction to Enthalpy 0.353540 Eh
Thermal correction to Gibbs Free Energy 0.277017 Eh
Sum of electronic and zero-point Energies -1168.841727 Eh
Sum of electronic and thermal Energies -1168.820342 Eh
Sum of electronic and thermal Enthalpies -1168.819398 Eh
Sum of electronic and thermal Free Energies -1168.895921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8117 -2.8919 -0.6263 5.6487

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8573 -126.6646 -116.2247 -11.1689 -3.3064 -2.2347

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