GENERAL INFO

Title: 000234020
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138313
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H24O2S
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: -1095.35423521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6629 -0.8831 0.0246 1.1045

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1651 -107.2279 -111.5994 7.1703 -2.8202 1.8386

JOB |

Energies

Energy Value Units
SCF Done: -1095.35436272 Eh
Zero-point correction 0.348627 Eh
Thermal correction to Energy 0.370379 Eh
Thermal correction to Enthalpy 0.371323 Eh
Thermal correction to Gibbs Free Energy 0.295967 Eh
Sum of electronic and zero-point Energies -1095.005736 Eh
Sum of electronic and thermal Energies -1094.983984 Eh
Sum of electronic and thermal Enthalpies -1094.983040 Eh
Sum of electronic and thermal Free Energies -1095.058396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6288 -0.8984 0.1372 1.1051

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4910 -107.0442 -111.5969 6.0068 -4.2163 0.6886

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