GENERAL INFO

Title: 000063315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43805
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 12 Br 2 Cl 1 N 3 O 1 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: -2366.30444694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2226 -1.4658 -0.4781 5.4455

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.1785 -224.4743 -212.6491 -17.2075 -1.5179 -1.8298

JOB |

Energies

Energy Value Units
SCF Done: -2366.30442363 Eh
Zero-point correction 0.283441 Eh
Thermal correction to Energy 0.310873 Eh
Thermal correction to Enthalpy 0.311817 Eh
Thermal correction to Gibbs Free Energy 0.219543 Eh
Sum of electronic and zero-point Energies -2366.020983 Eh
Sum of electronic and thermal Energies -2365.993551 Eh
Sum of electronic and thermal Enthalpies -2365.992607 Eh
Sum of electronic and thermal Free Energies -2366.084881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3779 -0.7428 -0.4355 5.4464

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.4469 -228.2208 -212.6440 -15.1533 -1.5727 -1.9266

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