GENERAL INFO

Title: 000063512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43631
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 16 Br 1 N 3 O 1 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: -1535.43184438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8374 -4.4522 0.5658 5.3097

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.9751 -182.1035 -182.1752 -2.7957 8.2580 1.3716

JOB |

Energies

Energy Value Units
SCF Done: -1535.43183974 Eh
Zero-point correction 0.331385 Eh
Thermal correction to Energy 0.355469 Eh
Thermal correction to Enthalpy 0.356413 Eh
Thermal correction to Gibbs Free Energy 0.271770 Eh
Sum of electronic and zero-point Energies -1535.100455 Eh
Sum of electronic and thermal Energies -1535.076371 Eh
Sum of electronic and thermal Enthalpies -1535.075427 Eh
Sum of electronic and thermal Free Energies -1535.160069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5825 3.8907 -0.4666 5.3094

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.1686 -178.5628 -182.3656 1.8645 -7.6609 -0.1567

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