GENERAL INFO

Title: 000211740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125754
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14BrNOS2
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: -1442.27673462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1272 1.3160 0.1321 3.3954

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5328 -145.9325 -124.1974 1.7369 0.4593 -7.2072

JOB |

Energies

Energy Value Units
SCF Done: -1442.27669133 Eh
Zero-point correction 0.240394 Eh
Thermal correction to Energy 0.259048 Eh
Thermal correction to Enthalpy 0.259992 Eh
Thermal correction to Gibbs Free Energy 0.189631 Eh
Sum of electronic and zero-point Energies -1442.036297 Eh
Sum of electronic and thermal Energies -1442.017644 Eh
Sum of electronic and thermal Enthalpies -1442.016699 Eh
Sum of electronic and thermal Free Energies -1442.087060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9992 -1.5888 0.0905 3.3952

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5649 -147.2162 -122.0524 -5.3795 0.1366 -0.6676

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