GENERAL INFO

Title: 000182963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113641
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 4 Cl 5 F 3 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: -3640.69057877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0902 -2.4311 -0.6577 3.9865

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.3592 -174.6402 -184.8685 17.3648 -6.8156 4.5396

JOB |

Energies

Energy Value Units
SCF Done: -3640.69054494 Eh
Zero-point correction 0.140992 Eh
Thermal correction to Energy 0.165090 Eh
Thermal correction to Enthalpy 0.166034 Eh
Thermal correction to Gibbs Free Energy 0.083139 Eh
Sum of electronic and zero-point Energies -3640.549553 Eh
Sum of electronic and thermal Energies -3640.525455 Eh
Sum of electronic and thermal Enthalpies -3640.524511 Eh
Sum of electronic and thermal Free Energies -3640.607406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4633 1.2397 -1.5362 3.9863

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1838 -179.3671 -183.8183 0.1794 18.4713 -3.1042

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