GENERAL INFO

Title: 000094388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61812
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 Br 1 N 2 O 2 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: -1248.32092958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4528 -3.7009 -4.6769 5.9812

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3245 -140.6239 -134.6210 -5.9799 -6.7529 -5.2849

JOB |

Energies

Energy Value Units
SCF Done: -1248.32085786 Eh
Zero-point correction 0.224808 Eh
Thermal correction to Energy 0.243591 Eh
Thermal correction to Enthalpy 0.244535 Eh
Thermal correction to Gibbs Free Energy 0.175161 Eh
Sum of electronic and zero-point Energies -1248.096050 Eh
Sum of electronic and thermal Energies -1248.077267 Eh
Sum of electronic and thermal Enthalpies -1248.076323 Eh
Sum of electronic and thermal Free Energies -1248.145697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5434 0.2596 -5.7733 5.9817

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7322 -132.9876 -141.7171 3.9906 4.4296 3.0947

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