GENERAL INFO

Title: 000032880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19334
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: -1169.17295529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3073 2.8603 -1.2332 5.3156

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2858 -109.1393 -121.6710 -7.1769 10.8325 2.2654

JOB |

Energies

Energy Value Units
SCF Done: -1169.17296456 Eh
Zero-point correction 0.331075 Eh
Thermal correction to Energy 0.352535 Eh
Thermal correction to Enthalpy 0.353479 Eh
Thermal correction to Gibbs Free Energy 0.276542 Eh
Sum of electronic and zero-point Energies -1168.841890 Eh
Sum of electronic and thermal Energies -1168.820430 Eh
Sum of electronic and thermal Enthalpies -1168.819486 Eh
Sum of electronic and thermal Free Energies -1168.896422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3899 2.7085 -1.2832 5.3155

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9763 -107.9167 -121.7414 -5.1184 10.9146 1.5266

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