GENERAL INFO

Title: 000076100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47538
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 Br 1 N 2 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: -982.728599562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8246 4.7595 0.3043 5.5430

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2647 -115.1969 -116.3200 11.8472 2.0534 0.2672

JOB |

Energies

Energy Value Units
SCF Done: -982.728588804 Eh
Zero-point correction 0.178441 Eh
Thermal correction to Energy 0.192745 Eh
Thermal correction to Enthalpy 0.193689 Eh
Thermal correction to Gibbs Free Energy 0.133831 Eh
Sum of electronic and zero-point Energies -982.550148 Eh
Sum of electronic and thermal Energies -982.535844 Eh
Sum of electronic and thermal Enthalpies -982.534900 Eh
Sum of electronic and thermal Free Energies -982.594758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6116 3.0747 0.0238 5.5426

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6741 -96.2785 -116.3912 14.7883 0.1138 -0.1474

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