GENERAL INFO

Title: 000260146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159786
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16Br2O2S
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: -1193.32680194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7465 3.0054 -0.4557 3.1301

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9283 -162.3376 -142.1631 9.6532 0.5418 8.8851

JOB |

Energies

Energy Value Units
SCF Done: -1193.32677039 Eh
Zero-point correction 0.276895 Eh
Thermal correction to Energy 0.298757 Eh
Thermal correction to Enthalpy 0.299702 Eh
Thermal correction to Gibbs Free Energy 0.219700 Eh
Sum of electronic and zero-point Energies -1193.049875 Eh
Sum of electronic and thermal Energies -1193.028013 Eh
Sum of electronic and thermal Enthalpies -1193.027069 Eh
Sum of electronic and thermal Free Energies -1193.107070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2707 2.9753 -0.9297 3.1289

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5330 -156.8657 -141.3738 -11.2716 6.7065 3.0250

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