GENERAL INFO

Title: 000073120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45036
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 10 Br 2 Cl 2 O 5 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: -2449.25795757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2036 -1.5376 7.2851 7.4483

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.9497 -184.8577 -211.2844 2.7850 10.2400 20.1298

JOB |

Energies

Energy Value Units
SCF Done: -2449.25802264 Eh
Zero-point correction 0.241335 Eh
Thermal correction to Energy 0.268856 Eh
Thermal correction to Enthalpy 0.269800 Eh
Thermal correction to Gibbs Free Energy 0.179446 Eh
Sum of electronic and zero-point Energies -2449.016687 Eh
Sum of electronic and thermal Energies -2448.989166 Eh
Sum of electronic and thermal Enthalpies -2448.988222 Eh
Sum of electronic and thermal Free Energies -2449.078576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2933 -2.4587 7.0248 7.4484

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.1071 -196.2218 -205.7580 9.5725 16.8333 24.1904

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