GENERAL INFO

Title: 000142937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76000
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: Br 1 N 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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -465.966803556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8517 1.8816 0.0000 2.6399

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.6158 -34.0512 -32.7635 1.9624 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -465.966815168 Eh
Zero-point correction 0.003564 Eh
Thermal correction to Energy 0.007457 Eh
Thermal correction to Enthalpy 0.008401 Eh
Thermal correction to Gibbs Free Energy -0.024668 Eh
Sum of electronic and zero-point Energies -465.963251 Eh
Sum of electronic and thermal Energies -465.959359 Eh
Sum of electronic and thermal Enthalpies -465.958414 Eh
Sum of electronic and thermal Free Energies -465.991483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5959 -2.1030 0.0000 2.6399

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.2587 -35.2053 -32.7634 3.7390 0.0000 0.0000

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