GENERAL INFO

Title: 000265158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166862
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H20BrNO2S2
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: -1520.74728065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8905 2.7578 1.8967 4.4225

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5820 -122.1898 -152.7033 4.9005 0.7686 3.2387

JOB |

Energies

Energy Value Units
SCF Done: -1520.74725426 Eh
Zero-point correction 0.304440 Eh
Thermal correction to Energy 0.327199 Eh
Thermal correction to Enthalpy 0.328143 Eh
Thermal correction to Gibbs Free Energy 0.248703 Eh
Sum of electronic and zero-point Energies -1520.442814 Eh
Sum of electronic and thermal Energies -1520.420055 Eh
Sum of electronic and thermal Enthalpies -1520.419111 Eh
Sum of electronic and thermal Free Energies -1520.498551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3746 -2.0406 -2.0017 4.4225

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1385 -123.9584 -153.0002 -8.1559 -3.8502 2.4533

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