GENERAL INFO

Title: 000149053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84342
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 Br 2 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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -829.649547117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0086 1.2920 -0.3498 2.4137

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2814 -122.6135 -101.5787 -4.0996 -5.1338 0.0807

JOB |

Energies

Energy Value Units
SCF Done: -829.649483644 Eh
Zero-point correction 0.201933 Eh
Thermal correction to Energy 0.217107 Eh
Thermal correction to Enthalpy 0.218052 Eh
Thermal correction to Gibbs Free Energy 0.153008 Eh
Sum of electronic and zero-point Energies -829.447550 Eh
Sum of electronic and thermal Energies -829.432376 Eh
Sum of electronic and thermal Enthalpies -829.431432 Eh
Sum of electronic and thermal Free Energies -829.496476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2012 -2.0926 0.0484 2.4134

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3285 -114.6248 -100.3710 -8.3000 3.9913 -0.7523

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