GENERAL INFO

Title: 000216043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127072
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H29NO3S2
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: -1626.00394703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7267 0.5575 0.7111 6.7871

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.5578 -135.4078 -141.5812 -3.1056 -1.3487 1.9456

JOB |

Energies

Energy Value Units
SCF Done: -1626.00385837 Eh
Zero-point correction 0.418230 Eh
Thermal correction to Energy 0.443264 Eh
Thermal correction to Enthalpy 0.444208 Eh
Thermal correction to Gibbs Free Energy 0.359936 Eh
Sum of electronic and zero-point Energies -1625.585629 Eh
Sum of electronic and thermal Energies -1625.560594 Eh
Sum of electronic and thermal Enthalpies -1625.559650 Eh
Sum of electronic and thermal Free Energies -1625.643923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7316 0.1878 -0.8481 6.7874

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.1230 -137.4004 -141.8618 10.2808 -2.6907 -0.9560

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