GENERAL INFO

Title: 000180049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109754
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 Cl 1 F 3 N 3 O 3 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: -2008.59179638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3223 -4.8115 0.9627 8.8144

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9311 -138.4708 -150.7361 -10.3093 -14.7215 -13.7411

JOB |

Energies

Energy Value Units
SCF Done: -2008.59187100 Eh
Zero-point correction 0.202326 Eh
Thermal correction to Energy 0.224422 Eh
Thermal correction to Enthalpy 0.225366 Eh
Thermal correction to Gibbs Free Energy 0.151298 Eh
Sum of electronic and zero-point Energies -2008.389545 Eh
Sum of electronic and thermal Energies -2008.367449 Eh
Sum of electronic and thermal Enthalpies -2008.366505 Eh
Sum of electronic and thermal Free Energies -2008.440573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1690 4.8982 -1.5162 8.8139

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4828 -127.5791 -160.7063 -0.9420 16.5535 4.0726

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