GENERAL INFO

Title: 000050303
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33022
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 25 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: -1795.02934949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9131 -6.5641 2.0793 7.1464

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.5711 -192.4128 -199.2168 -13.7161 -14.7957 -2.7320

JOB |

Energies

Energy Value Units
SCF Done: -1795.02933274 Eh
Zero-point correction 0.450569 Eh
Thermal correction to Energy 0.479102 Eh
Thermal correction to Enthalpy 0.480047 Eh
Thermal correction to Gibbs Free Energy 0.387503 Eh
Sum of electronic and zero-point Energies -1794.578764 Eh
Sum of electronic and thermal Energies -1794.550230 Eh
Sum of electronic and thermal Enthalpies -1794.549286 Eh
Sum of electronic and thermal Free Energies -1794.641830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5337 6.6237 2.2025 7.1468

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.5532 -189.0416 -199.1514 -14.8370 14.3393 2.8629

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