GENERAL INFO

Title: 000001723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/725
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 F 4 N 2 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: -1828.57620682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4499 -1.7983 -1.4440 3.3646

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3200 -169.1830 -174.5324 9.8268 -7.8986 -5.1928

JOB |

Energies

Energy Value Units
SCF Done: -1828.57607793 Eh
Zero-point correction 0.342572 Eh
Thermal correction to Energy 0.369217 Eh
Thermal correction to Enthalpy 0.370161 Eh
Thermal correction to Gibbs Free Energy 0.283283 Eh
Sum of electronic and zero-point Energies -1828.233505 Eh
Sum of electronic and thermal Energies -1828.206861 Eh
Sum of electronic and thermal Enthalpies -1828.205917 Eh
Sum of electronic and thermal Free Energies -1828.292794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4273 1.3384 -1.9076 3.3649

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.8151 -166.7613 -176.4257 11.9375 5.1520 3.4214

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