GENERAL INFO

Title: 000189652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116916
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 10 Br 1 Cl 1 N 2 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: -1595.53799449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5598 -0.8887 -0.0734 3.6698

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9905 -140.3496 -147.2492 13.6389 6.3320 4.3022

JOB |

Energies

Energy Value Units
SCF Done: -1595.53799417 Eh
Zero-point correction 0.213615 Eh
Thermal correction to Energy 0.232275 Eh
Thermal correction to Enthalpy 0.233220 Eh
Thermal correction to Gibbs Free Energy 0.161611 Eh
Sum of electronic and zero-point Energies -1595.324379 Eh
Sum of electronic and thermal Energies -1595.305719 Eh
Sum of electronic and thermal Enthalpies -1595.304775 Eh
Sum of electronic and thermal Free Energies -1595.376383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5925 0.7172 0.2074 3.6692

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8952 -139.4660 -148.9059 16.6922 -2.8907 -1.8853

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