GENERAL INFO

Title: 000062183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44487
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 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: -1094.16103783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3226 -0.6285 3.6571 3.7248

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6174 -106.5656 -116.4252 6.1474 -7.3977 0.6482

JOB |

Energies

Energy Value Units
SCF Done: -1094.16097734 Eh
Zero-point correction 0.327326 Eh
Thermal correction to Energy 0.347772 Eh
Thermal correction to Enthalpy 0.348716 Eh
Thermal correction to Gibbs Free Energy 0.276890 Eh
Sum of electronic and zero-point Energies -1093.833651 Eh
Sum of electronic and thermal Energies -1093.813205 Eh
Sum of electronic and thermal Enthalpies -1093.812261 Eh
Sum of electronic and thermal Free Energies -1093.884087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3074 -0.6429 3.6559 3.7247

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9627 -105.9301 -115.9385 5.9214 -6.7333 0.3170

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