GENERAL INFO

Title: 000173861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105635
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 Br 1 Cl 1 N 4 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: -1741.94769393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3902 4.1641 2.1586 7.9268

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3905 -164.0320 -155.3039 11.3483 7.4276 0.0785

JOB |

Energies

Energy Value Units
SCF Done: -1741.94770939 Eh
Zero-point correction 0.222628 Eh
Thermal correction to Energy 0.242892 Eh
Thermal correction to Enthalpy 0.243837 Eh
Thermal correction to Gibbs Free Energy 0.171325 Eh
Sum of electronic and zero-point Energies -1741.725082 Eh
Sum of electronic and thermal Energies -1741.704817 Eh
Sum of electronic and thermal Enthalpies -1741.703873 Eh
Sum of electronic and thermal Free Energies -1741.776385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7018 3.4904 -2.3960 7.9270

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5542 -168.2193 -154.9947 -17.3798 7.4344 1.5144

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