GENERAL INFO

Title: 000273163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170746
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22BrNO2S2
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: -1598.02502832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7117 -2.4044 -1.8290 4.7857

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3436 -130.6723 -164.2682 3.5086 1.0082 3.3919

JOB |

Energies

Energy Value Units
SCF Done: -1598.02496108 Eh
Zero-point correction 0.336371 Eh
Thermal correction to Energy 0.361686 Eh
Thermal correction to Enthalpy 0.362630 Eh
Thermal correction to Gibbs Free Energy 0.276622 Eh
Sum of electronic and zero-point Energies -1597.688590 Eh
Sum of electronic and thermal Energies -1597.663275 Eh
Sum of electronic and thermal Enthalpies -1597.662331 Eh
Sum of electronic and thermal Free Energies -1597.748339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2521 -0.1749 -2.1889 4.7856

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0076 -136.2247 -164.3097 6.5460 5.7283 2.7009

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