GENERAL INFO

Title: 000229827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141315
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H23NO3S2
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: -1660.57391879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6678 -0.9408 1.5220 3.2123

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8820 -144.1658 -141.9327 5.3740 -0.8648 2.2568

JOB |

Energies

Energy Value Units
SCF Done: -1660.57382468 Eh
Zero-point correction 0.354526 Eh
Thermal correction to Energy 0.379832 Eh
Thermal correction to Enthalpy 0.380777 Eh
Thermal correction to Gibbs Free Energy 0.294807 Eh
Sum of electronic and zero-point Energies -1660.219299 Eh
Sum of electronic and thermal Energies -1660.193992 Eh
Sum of electronic and thermal Enthalpies -1660.193048 Eh
Sum of electronic and thermal Free Energies -1660.279018 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3607 1.7615 1.2814 3.2122

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4972 -135.2427 -146.8559 -10.4319 1.8311 1.3911

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