GENERAL INFO

Title: 000223216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131984
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20Br2N2O2S
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: -1343.13060950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1311 -5.0545 2.2533 5.9302

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6819 -168.3714 -178.8359 -17.2787 8.0827 8.9768

JOB |

Energies

Energy Value Units
SCF Done: -1343.13058685 Eh
Zero-point correction 0.334589 Eh
Thermal correction to Energy 0.361202 Eh
Thermal correction to Enthalpy 0.362147 Eh
Thermal correction to Gibbs Free Energy 0.273991 Eh
Sum of electronic and zero-point Energies -1342.795998 Eh
Sum of electronic and thermal Energies -1342.769385 Eh
Sum of electronic and thermal Enthalpies -1342.768440 Eh
Sum of electronic and thermal Free Energies -1342.856596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5387 -4.8129 -2.3549 5.9291

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4963 -167.2438 -179.7868 12.5138 8.6138 -9.5423

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