GENERAL INFO

Title: 000260875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159020
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H15FN4O2S
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: -1598.79681137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6483 0.3489 1.8755 2.5212

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9424 -160.0189 -159.6569 -9.0118 6.3777 18.8381

JOB |

Energies

Energy Value Units
SCF Done: -1598.79685675 Eh
Zero-point correction 0.307943 Eh
Thermal correction to Energy 0.331391 Eh
Thermal correction to Enthalpy 0.332335 Eh
Thermal correction to Gibbs Free Energy 0.251637 Eh
Sum of electronic and zero-point Energies -1598.488913 Eh
Sum of electronic and thermal Energies -1598.465466 Eh
Sum of electronic and thermal Enthalpies -1598.464521 Eh
Sum of electronic and thermal Free Energies -1598.545220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2692 1.3774 1.6866 2.5205

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8504 -144.0589 -170.0563 -7.9821 13.5564 12.0796

Report data Creative Commons License
This HTML file Creative Commons License