GENERAL INFO

Title: 000215500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127359
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H19NO2S2
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: -1430.93107031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4591 0.4580 2.0411 2.5505

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0559 -101.8563 -115.0552 0.1392 6.2770 -3.8366

JOB |

Energies

Energy Value Units
SCF Done: -1430.93102099 Eh
Zero-point correction 0.291346 Eh
Thermal correction to Energy 0.308271 Eh
Thermal correction to Enthalpy 0.309215 Eh
Thermal correction to Gibbs Free Energy 0.246159 Eh
Sum of electronic and zero-point Energies -1430.639675 Eh
Sum of electronic and thermal Energies -1430.622750 Eh
Sum of electronic and thermal Enthalpies -1430.621806 Eh
Sum of electronic and thermal Free Energies -1430.684862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5722 -0.2761 1.9890 2.5503

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1849 -101.4708 -116.1843 -0.6845 -5.4091 3.4290

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