GENERAL INFO

Title: 000252851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158836
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9BrCl3NS
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: -2193.80516691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3927 -2.4545 -0.3016 5.9327

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1707 -123.5950 -127.3524 4.4725 3.7328 3.5061

JOB |

Energies

Energy Value Units
SCF Done: -2193.80519222 Eh
Zero-point correction 0.159257 Eh
Thermal correction to Energy 0.176518 Eh
Thermal correction to Enthalpy 0.177462 Eh
Thermal correction to Gibbs Free Energy 0.111151 Eh
Sum of electronic and zero-point Energies -2193.645935 Eh
Sum of electronic and thermal Energies -2193.628674 Eh
Sum of electronic and thermal Enthalpies -2193.627730 Eh
Sum of electronic and thermal Free Energies -2193.694042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0902 3.0229 0.3884 5.9329

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2905 -117.4533 -128.9075 9.1817 -1.4841 -1.5712

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