GENERAL INFO

Title: 000211639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126025
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H23NO3S2
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: -1622.63443157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5041 3.2807 -1.0000 3.4666

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5014 -149.3811 -133.9808 9.0618 5.6437 -7.1070

JOB |

Energies

Energy Value Units
SCF Done: -1622.63430805 Eh
Zero-point correction 0.354997 Eh
Thermal correction to Energy 0.376119 Eh
Thermal correction to Enthalpy 0.377063 Eh
Thermal correction to Gibbs Free Energy 0.302962 Eh
Sum of electronic and zero-point Energies -1622.279311 Eh
Sum of electronic and thermal Energies -1622.258189 Eh
Sum of electronic and thermal Enthalpies -1622.257245 Eh
Sum of electronic and thermal Free Energies -1622.331346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8151 3.1831 1.1044 3.4665

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0093 -134.7342 -146.1049 4.0642 10.5061 -8.2828

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