GENERAL INFO

Title: 000292712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180974
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H7Br2ClFNO2S
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: -1764.29262493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2736 -1.3110 -0.0751 6.4096

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.0394 -162.4263 -168.8741 -8.3961 -1.4549 5.3603

JOB |

Energies

Energy Value Units
SCF Done: -1764.29258431 Eh
Zero-point correction 0.180401 Eh
Thermal correction to Energy 0.201856 Eh
Thermal correction to Enthalpy 0.202800 Eh
Thermal correction to Gibbs Free Energy 0.123681 Eh
Sum of electronic and zero-point Energies -1764.112183 Eh
Sum of electronic and thermal Energies -1764.090728 Eh
Sum of electronic and thermal Enthalpies -1764.089784 Eh
Sum of electronic and thermal Free Energies -1764.168903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2531 -1.2606 -0.6286 6.4099

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.3515 -159.6674 -171.7958 10.0262 3.7035 0.7920

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