GENERAL INFO

Title: 000108449
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85979
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 21 F 3 N 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: -1689.64531685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2595 -1.6506 3.1511 9.9193

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8771 -173.2543 -170.9107 -14.0935 12.5340 -3.5947

JOB |

Energies

Energy Value Units
SCF Done: -1689.64525648 Eh
Zero-point correction 0.372508 Eh
Thermal correction to Energy 0.399584 Eh
Thermal correction to Enthalpy 0.400528 Eh
Thermal correction to Gibbs Free Energy 0.313894 Eh
Sum of electronic and zero-point Energies -1689.272749 Eh
Sum of electronic and thermal Energies -1689.245673 Eh
Sum of electronic and thermal Enthalpies -1689.244729 Eh
Sum of electronic and thermal Free Energies -1689.331362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3209 3.3805 -0.3010 9.9195

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3862 -167.7845 -175.9172 19.3926 2.3052 -1.3648

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