GENERAL INFO

Title: 000064074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40276
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 15 Br 2 N 3 O 2 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: -2021.30943230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1302 3.0654 2.2918 6.4007

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.2482 -219.3225 -205.3451 -14.3560 4.9578 12.4268

JOB |

Energies

Energy Value Units
SCF Done: -2021.30931860 Eh
Zero-point correction 0.324530 Eh
Thermal correction to Energy 0.352460 Eh
Thermal correction to Enthalpy 0.353404 Eh
Thermal correction to Gibbs Free Energy 0.262166 Eh
Sum of electronic and zero-point Energies -2020.984789 Eh
Sum of electronic and thermal Energies -2020.956859 Eh
Sum of electronic and thermal Enthalpies -2020.955914 Eh
Sum of electronic and thermal Free Energies -2021.047153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6850 -1.5932 2.4671 6.3988

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.7418 -227.5196 -200.5137 -15.2045 3.2691 -9.0633

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