GENERAL INFO

Title: 000097620
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87292
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -774.057817726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6084 0.1448 -3.3942 3.7588

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2874 -72.5534 -83.1663 -0.2520 9.0411 0.1033

JOB |

Energies

Energy Value Units
SCF Done: -774.057804135 Eh
Zero-point correction 0.116814 Eh
Thermal correction to Energy 0.125978 Eh
Thermal correction to Enthalpy 0.126922 Eh
Thermal correction to Gibbs Free Energy 0.078335 Eh
Sum of electronic and zero-point Energies -773.940991 Eh
Sum of electronic and thermal Energies -773.931826 Eh
Sum of electronic and thermal Enthalpies -773.930882 Eh
Sum of electronic and thermal Free Energies -773.979469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5431 3.4226 0.1797 3.7587

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1846 -80.2946 -72.6240 11.1273 0.7282 -0.7711

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