GENERAL INFO

Title: 000171153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108090
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: -1169.17284019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0645 -4.0314 -1.2914 4.2336

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3070 -114.1076 -120.1904 12.5270 -2.1387 -7.7393

JOB |

Energies

Energy Value Units
SCF Done: -1169.17280037 Eh
Zero-point correction 0.331316 Eh
Thermal correction to Energy 0.352575 Eh
Thermal correction to Enthalpy 0.353519 Eh
Thermal correction to Gibbs Free Energy 0.278396 Eh
Sum of electronic and zero-point Energies -1168.841484 Eh
Sum of electronic and thermal Energies -1168.820226 Eh
Sum of electronic and thermal Enthalpies -1168.819282 Eh
Sum of electronic and thermal Free Energies -1168.894405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1464 3.9671 1.4715 4.2337

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6478 -110.7862 -120.8931 -12.2102 1.2256 -7.3267

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