GENERAL INFO

Title: 000211714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125853
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H23NO3S2
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: -1736.78063396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0461 -0.2719 -1.0070 1.4773

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2151 -140.0944 -163.1612 -12.3599 -5.4253 6.4648

JOB |

Energies

Energy Value Units
SCF Done: -1736.78057262 Eh
Zero-point correction 0.369993 Eh
Thermal correction to Energy 0.395048 Eh
Thermal correction to Enthalpy 0.395992 Eh
Thermal correction to Gibbs Free Energy 0.311635 Eh
Sum of electronic and zero-point Energies -1736.410580 Eh
Sum of electronic and thermal Energies -1736.385525 Eh
Sum of electronic and thermal Enthalpies -1736.384580 Eh
Sum of electronic and thermal Free Energies -1736.468938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1063 0.3776 -0.9013 1.4761

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1469 -139.9431 -164.2952 -12.6488 2.1975 -1.8123

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