GENERAL INFO

Title: 000194406
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115472
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 13 Cl 1 F 1 N 3 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: -1889.66955645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2026 -5.0056 -2.0276 6.2788

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0910 -180.5265 -163.1838 -9.3861 0.0828 -0.6721

JOB |

Energies

Energy Value Units
SCF Done: -1889.66955800 Eh
Zero-point correction 0.270870 Eh
Thermal correction to Energy 0.292368 Eh
Thermal correction to Enthalpy 0.293313 Eh
Thermal correction to Gibbs Free Energy 0.217163 Eh
Sum of electronic and zero-point Energies -1889.398688 Eh
Sum of electronic and thermal Energies -1889.377190 Eh
Sum of electronic and thermal Enthalpies -1889.376245 Eh
Sum of electronic and thermal Free Energies -1889.452395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8267 4.3587 -3.5260 6.2786

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6838 -177.6262 -165.9559 -12.0361 3.6948 5.7679

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