GENERAL INFO

Title: 000244062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147276
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: -1739.56074402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4704 9.7787 -3.3032 11.2481

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.0632 -193.1133 -168.5453 12.4442 1.8679 -10.7065

JOB |

Energies

Energy Value Units
SCF Done: -1739.56066546 Eh
Zero-point correction 0.368603 Eh
Thermal correction to Energy 0.396427 Eh
Thermal correction to Enthalpy 0.397371 Eh
Thermal correction to Gibbs Free Energy 0.305314 Eh
Sum of electronic and zero-point Energies -1739.192063 Eh
Sum of electronic and thermal Energies -1739.164238 Eh
Sum of electronic and thermal Enthalpies -1739.163294 Eh
Sum of electronic and thermal Free Energies -1739.255352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9416 -11.0791 -1.7030 11.2487

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.9314 -175.5700 -171.6183 11.1427 -8.4023 14.4771

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