GENERAL INFO

Title: 000002451
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/234
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 Br 1 Cl 1 N 4 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: -1666.81792945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3080 4.8066 0.1890 6.4573

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5285 -164.4981 -143.3441 16.8564 -4.7200 -0.4075

JOB |

Energies

Energy Value Units
SCF Done: -1666.81791840 Eh
Zero-point correction 0.218510 Eh
Thermal correction to Energy 0.237679 Eh
Thermal correction to Enthalpy 0.238623 Eh
Thermal correction to Gibbs Free Energy 0.169046 Eh
Sum of electronic and zero-point Energies -1666.599408 Eh
Sum of electronic and thermal Energies -1666.580239 Eh
Sum of electronic and thermal Enthalpies -1666.579295 Eh
Sum of electronic and thermal Free Energies -1666.648872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6374 5.8329 -0.8467 6.4572

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0821 -181.8543 -143.2708 -7.6406 -4.3908 2.5816

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