GENERAL INFO

Title: 000290637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182476
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H6BrNS
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: -850.166459266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3783 -0.0784 1.4479 5.5704

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4549 -90.6869 -93.5584 -3.5315 -2.5783 5.9856

JOB |

Energies

Energy Value Units
SCF Done: -850.166459709 Eh
Zero-point correction 0.128759 Eh
Thermal correction to Energy 0.140161 Eh
Thermal correction to Enthalpy 0.141105 Eh
Thermal correction to Gibbs Free Energy 0.089289 Eh
Sum of electronic and zero-point Energies -850.037701 Eh
Sum of electronic and thermal Energies -850.026299 Eh
Sum of electronic and thermal Enthalpies -850.025355 Eh
Sum of electronic and thermal Free Energies -850.077170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3344 -3.2378 1.3273 5.5707

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6095 -99.4813 -91.4631 -2.7130 4.7679 -3.0425

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