GENERAL INFO

Title: 000240577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149543
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9BrCl2N2S2
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: -2300.68936761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9462 1.8513 1.1685 2.9293

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.3325 -143.2471 -145.3212 5.8531 0.4873 0.2454

JOB |

Energies

Energy Value Units
SCF Done: -2300.68935003 Eh
Zero-point correction 0.181261 Eh
Thermal correction to Energy 0.201051 Eh
Thermal correction to Enthalpy 0.201995 Eh
Thermal correction to Gibbs Free Energy 0.126672 Eh
Sum of electronic and zero-point Energies -2300.508089 Eh
Sum of electronic and thermal Energies -2300.488299 Eh
Sum of electronic and thermal Enthalpies -2300.487355 Eh
Sum of electronic and thermal Free Energies -2300.562678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0490 1.1352 -1.7600 2.9300

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3591 -144.0011 -144.3076 -8.2377 3.2391 -1.4668

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