GENERAL INFO

Title: 000234993
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137804
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H3BrCl3NO2S
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: -2302.46664440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6148 3.3148 -1.1393 3.5586

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4171 -134.9481 -127.2676 -5.5858 1.3304 -2.9031

JOB |

Energies

Energy Value Units
SCF Done: -2302.46665279 Eh
Zero-point correction 0.095780 Eh
Thermal correction to Energy 0.111398 Eh
Thermal correction to Enthalpy 0.112342 Eh
Thermal correction to Gibbs Free Energy 0.049347 Eh
Sum of electronic and zero-point Energies -2302.370873 Eh
Sum of electronic and thermal Energies -2302.355255 Eh
Sum of electronic and thermal Enthalpies -2302.354311 Eh
Sum of electronic and thermal Free Energies -2302.417306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6213 -3.2622 -1.2791 3.5587

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6288 -137.3306 -126.8380 -6.2665 -1.7094 2.4110

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