GENERAL INFO

Title: 000245152
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148691
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H20F2N4O2S
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: -1739.55882238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7857 4.7477 -2.0941 5.4877

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2218 -167.9110 -182.5948 20.2812 -21.7327 -1.3738

JOB |

Energies

Energy Value Units
SCF Done: -1739.55884204 Eh
Zero-point correction 0.367476 Eh
Thermal correction to Energy 0.395818 Eh
Thermal correction to Enthalpy 0.396762 Eh
Thermal correction to Gibbs Free Energy 0.305120 Eh
Sum of electronic and zero-point Energies -1739.191366 Eh
Sum of electronic and thermal Energies -1739.163024 Eh
Sum of electronic and thermal Enthalpies -1739.162080 Eh
Sum of electronic and thermal Free Energies -1739.253722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0722 -4.8971 1.3546 5.4873

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0320 -164.6416 -185.9291 -24.5981 12.8531 2.9828

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