GENERAL INFO

Title: 000065925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39786
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 F 2 N 5 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: -1567.21201790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7752 4.7796 0.2441 7.5005

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1708 -152.7175 -161.8955 10.9484 9.8710 2.1692

JOB |

Energies

Energy Value Units
SCF Done: -1567.21198243 Eh
Zero-point correction 0.346860 Eh
Thermal correction to Energy 0.369870 Eh
Thermal correction to Enthalpy 0.370814 Eh
Thermal correction to Gibbs Free Energy 0.290655 Eh
Sum of electronic and zero-point Energies -1566.865122 Eh
Sum of electronic and thermal Energies -1566.842113 Eh
Sum of electronic and thermal Enthalpies -1566.841169 Eh
Sum of electronic and thermal Free Energies -1566.921327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0536 -4.2977 1.0655 7.5001

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0233 -151.3542 -162.4964 -14.6973 -5.9665 -0.4838

Report data Creative Commons License
This HTML file Creative Commons License