GENERAL INFO

Title: 000193800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115786
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 Br 1 Cl 1 N 2 O 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: -1555.32488933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5095 0.9492 -1.3620 8.6699

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5293 -143.4773 -131.1052 -10.3886 12.4420 8.3906

JOB |

Energies

Energy Value Units
SCF Done: -1555.32494214 Eh
Zero-point correction 0.180134 Eh
Thermal correction to Energy 0.196788 Eh
Thermal correction to Enthalpy 0.197732 Eh
Thermal correction to Gibbs Free Energy 0.133591 Eh
Sum of electronic and zero-point Energies -1555.144808 Eh
Sum of electronic and thermal Energies -1555.128154 Eh
Sum of electronic and thermal Enthalpies -1555.127210 Eh
Sum of electronic and thermal Free Energies -1555.191351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1178 -6.9573 0.7619 8.6704

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2172 -149.5044 -133.0196 -5.0803 -2.0547 17.9829

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