GENERAL INFO

Title: 000039698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26118
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 Br 1 N 1 O 3 S 1
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: -1387.25108721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5181 0.4861 -1.6917 3.0723

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3450 -143.3088 -161.0555 11.6912 -7.4735 -1.8453

JOB |

Energies

Energy Value Units
SCF Done: -1387.25108890 Eh
Zero-point correction 0.320010 Eh
Thermal correction to Energy 0.343430 Eh
Thermal correction to Enthalpy 0.344374 Eh
Thermal correction to Gibbs Free Energy 0.263044 Eh
Sum of electronic and zero-point Energies -1386.931079 Eh
Sum of electronic and thermal Energies -1386.907659 Eh
Sum of electronic and thermal Enthalpies -1386.906715 Eh
Sum of electronic and thermal Free Energies -1386.988045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5911 -0.2908 1.6243 3.0719

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0930 -134.5180 -160.9906 -6.2322 -3.6359 0.4334

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