GENERAL INFO

Title: 000063662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41517
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 15 Br 2 N 3 O 4 S 2
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: -2171.43056272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9749 0.1222 2.4133 4.6518

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.6246 -200.6390 -222.5145 20.1098 7.8920 -0.1273

JOB |

Energies

Energy Value Units
SCF Done: -2171.43048636 Eh
Zero-point correction 0.329984 Eh
Thermal correction to Energy 0.361299 Eh
Thermal correction to Enthalpy 0.362243 Eh
Thermal correction to Gibbs Free Energy 0.261740 Eh
Sum of electronic and zero-point Energies -2171.100502 Eh
Sum of electronic and thermal Energies -2171.069187 Eh
Sum of electronic and thermal Enthalpies -2171.068243 Eh
Sum of electronic and thermal Free Energies -2171.168746 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7795 -0.8150 -2.5848 4.6508

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.5779 -199.5238 -220.7402 -18.2594 -5.4968 -3.7657

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