GENERAL INFO

Title: 000283319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180305
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17BrO2S2
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: -1502.54805978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4357 1.1736 -1.0835 1.6556

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3993 -138.3460 -143.3428 11.9021 -8.2110 1.9089

JOB |

Energies

Energy Value Units
SCF Done: -1502.54811646 Eh
Zero-point correction 0.276330 Eh
Thermal correction to Energy 0.297853 Eh
Thermal correction to Enthalpy 0.298798 Eh
Thermal correction to Gibbs Free Energy 0.220262 Eh
Sum of electronic and zero-point Energies -1502.271786 Eh
Sum of electronic and thermal Energies -1502.250263 Eh
Sum of electronic and thermal Enthalpies -1502.249319 Eh
Sum of electronic and thermal Free Energies -1502.327854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8012 -1.4492 0.0047 1.6559

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5872 -148.0020 -139.3351 -9.9949 0.1733 -0.1245

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