GENERAL INFO

Title: 000211700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125878
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H19NO2S2
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: -1583.13918105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0508 0.0071 1.5757 1.8939

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4588 -131.8383 -149.2654 8.4487 5.0840 -7.5484

JOB |

Energies

Energy Value Units
SCF Done: -1583.13912940 Eh
Zero-point correction 0.309868 Eh
Thermal correction to Energy 0.331089 Eh
Thermal correction to Enthalpy 0.332033 Eh
Thermal correction to Gibbs Free Energy 0.256645 Eh
Sum of electronic and zero-point Energies -1582.829261 Eh
Sum of electronic and thermal Energies -1582.808040 Eh
Sum of electronic and thermal Enthalpies -1582.807096 Eh
Sum of electronic and thermal Free Energies -1582.882485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0524 -0.6379 1.4400 1.8942

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5929 -139.9915 -140.4765 8.2346 -1.2442 10.9057

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