GENERAL INFO

Title: 000265190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166814
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19NO2S2
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: -1658.96835580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6776 4.3008 5.2240 8.2260

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3963 -145.2687 -153.0435 11.2417 8.0746 -5.3278

JOB |

Energies

Energy Value Units
SCF Done: -1658.96835677 Eh
Zero-point correction 0.313962 Eh
Thermal correction to Energy 0.338136 Eh
Thermal correction to Enthalpy 0.339080 Eh
Thermal correction to Gibbs Free Energy 0.254790 Eh
Sum of electronic and zero-point Energies -1658.654395 Eh
Sum of electronic and thermal Energies -1658.630221 Eh
Sum of electronic and thermal Enthalpies -1658.629277 Eh
Sum of electronic and thermal Free Energies -1658.713567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6478 4.4103 -5.1588 8.2260

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3839 -145.1657 -151.9283 -10.5751 7.8495 4.7688

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