GENERAL INFO

Title: 000177193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105162
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 Br 1 Cl 1 N 4 O 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: -1817.08361113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3878 2.7467 2.5326 8.2788

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.8937 -166.3199 -157.8497 10.0882 4.2933 -4.3331

JOB |

Energies

Energy Value Units
SCF Done: -1817.08355680 Eh
Zero-point correction 0.225943 Eh
Thermal correction to Energy 0.247586 Eh
Thermal correction to Enthalpy 0.248530 Eh
Thermal correction to Gibbs Free Energy 0.173095 Eh
Sum of electronic and zero-point Energies -1816.857614 Eh
Sum of electronic and thermal Energies -1816.835971 Eh
Sum of electronic and thermal Enthalpies -1816.835026 Eh
Sum of electronic and thermal Free Energies -1816.910462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5263 1.9359 -2.8526 8.2783

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.1889 -167.4475 -158.4110 -16.5378 5.3064 6.9087

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