GENERAL INFO

Title: 000152202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98922
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 N 2 O 4 S 2
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: -1865.84080626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2346 -5.4056 -0.1638 8.2533

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7454 -183.6028 -153.3576 8.9810 0.7409 -9.2219

JOB |

Energies

Energy Value Units
SCF Done: -1865.84070065 Eh
Zero-point correction 0.364662 Eh
Thermal correction to Energy 0.391892 Eh
Thermal correction to Enthalpy 0.392836 Eh
Thermal correction to Gibbs Free Energy 0.303992 Eh
Sum of electronic and zero-point Energies -1865.476038 Eh
Sum of electronic and thermal Energies -1865.448809 Eh
Sum of electronic and thermal Enthalpies -1865.447865 Eh
Sum of electronic and thermal Free Energies -1865.536709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4553 5.1091 0.5900 8.2535

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5756 -182.9832 -154.8828 -11.0799 -1.7280 -11.4349

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