GENERAL INFO

Title: 000103961
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83378
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 Br 2 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: -1166.71668780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0497 7.5418 -1.2500 7.6448

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4380 -140.8444 -132.5699 -11.8680 -3.0949 0.5701

JOB |

Energies

Energy Value Units
SCF Done: -1166.71668185 Eh
Zero-point correction 0.183391 Eh
Thermal correction to Energy 0.202420 Eh
Thermal correction to Enthalpy 0.203365 Eh
Thermal correction to Gibbs Free Energy 0.131953 Eh
Sum of electronic and zero-point Energies -1166.533290 Eh
Sum of electronic and thermal Energies -1166.514261 Eh
Sum of electronic and thermal Enthalpies -1166.513317 Eh
Sum of electronic and thermal Free Energies -1166.584728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0859 7.1925 2.5888 7.6447

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3592 -139.0235 -133.1880 -15.3731 -10.5497 -2.5429

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