GENERAL INFO

Title: 000129747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67094
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 20 F 3 N 3 O 4 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: -2048.95129404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4684 2.1539 -0.9749 10.7320

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.3147 -198.7603 -190.7870 3.8645 21.5233 4.6363

JOB |

Energies

Energy Value Units
SCF Done: -2048.95125128 Eh
Zero-point correction 0.388412 Eh
Thermal correction to Energy 0.421868 Eh
Thermal correction to Enthalpy 0.422812 Eh
Thermal correction to Gibbs Free Energy 0.319047 Eh
Sum of electronic and zero-point Energies -2048.562839 Eh
Sum of electronic and thermal Energies -2048.529383 Eh
Sum of electronic and thermal Enthalpies -2048.528439 Eh
Sum of electronic and thermal Free Energies -2048.632205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.5913 1.7059 -0.3202 10.7325

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.7257 -198.2740 -193.9172 2.0664 23.4070 5.6375

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