GENERAL INFO

Title: 000005568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8818
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 F 3 N 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: -1502.96765203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2086 -1.1856 0.1456 3.4237

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.7144 -135.5940 -152.4718 0.0288 0.5098 -5.4009

JOB |

Energies

Energy Value Units
SCF Done: -1502.96763854 Eh
Zero-point correction 0.333308 Eh
Thermal correction to Energy 0.355987 Eh
Thermal correction to Enthalpy 0.356932 Eh
Thermal correction to Gibbs Free Energy 0.278758 Eh
Sum of electronic and zero-point Energies -1502.634331 Eh
Sum of electronic and thermal Energies -1502.611651 Eh
Sum of electronic and thermal Enthalpies -1502.610707 Eh
Sum of electronic and thermal Free Energies -1502.688881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1597 2.6481 -0.2099 3.4236

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5733 -140.9593 -152.2342 8.1959 -3.5178 -4.5718

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