GENERAL INFO

Title: 000223213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131994
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18Br2N2O2S
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: -1303.88070656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9437 -5.3118 2.4139 6.1498

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5591 -162.1157 -171.8597 -16.9596 10.1631 9.0906

JOB |

Energies

Energy Value Units
SCF Done: -1303.88065323 Eh
Zero-point correction 0.306533 Eh
Thermal correction to Energy 0.331792 Eh
Thermal correction to Enthalpy 0.332736 Eh
Thermal correction to Gibbs Free Energy 0.247607 Eh
Sum of electronic and zero-point Energies -1303.574120 Eh
Sum of electronic and thermal Energies -1303.548861 Eh
Sum of electronic and thermal Enthalpies -1303.547917 Eh
Sum of electronic and thermal Free Energies -1303.633047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4910 -5.1528 -2.2481 6.1490

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7091 -162.0817 -171.7912 11.6244 9.6662 -10.5179

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