GENERAL INFO

Title: 000150206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100099
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 23 F 1 N 4 O 2 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: -1755.64264011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2204 -2.8035 1.1290 4.4165

Quadrupole moment

XX YY ZZ XY XZ YZ
-261.8795 -182.7314 -171.2559 0.6383 -8.2909 4.2085

JOB |

Energies

Energy Value Units
SCF Done: -1755.64267706 Eh
Zero-point correction 0.413358 Eh
Thermal correction to Energy 0.443521 Eh
Thermal correction to Enthalpy 0.444465 Eh
Thermal correction to Gibbs Free Energy 0.350296 Eh
Sum of electronic and zero-point Energies -1755.229319 Eh
Sum of electronic and thermal Energies -1755.199156 Eh
Sum of electronic and thermal Enthalpies -1755.198212 Eh
Sum of electronic and thermal Free Energies -1755.292381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4627 -2.7353 -0.1811 4.4165

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.1795 -184.9227 -169.9639 11.7827 -5.6227 -1.8978

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