GENERAL INFO

Title: 000188715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117584
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 18 Cl 1 F 1 N 4 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: -2364.01368582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3436 4.1820 -3.1133 5.7161

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.4361 -229.6895 -211.3592 5.0519 -7.8647 9.4873

JOB |

Energies

Energy Value Units
SCF Done: -2364.01376342 Eh
Zero-point correction 0.380152 Eh
Thermal correction to Energy 0.410392 Eh
Thermal correction to Enthalpy 0.411337 Eh
Thermal correction to Gibbs Free Energy 0.313153 Eh
Sum of electronic and zero-point Energies -2363.633611 Eh
Sum of electronic and thermal Energies -2363.603371 Eh
Sum of electronic and thermal Enthalpies -2363.602427 Eh
Sum of electronic and thermal Free Energies -2363.700611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7115 5.1101 1.9051 5.7159

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.4108 -231.3972 -208.1029 -6.0817 -7.5879 -2.8868

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