GENERAL INFO

Title: 000281581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192429
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H21FN6O4S
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: -1861.90943192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4014 -4.1716 -0.5767 9.3978

Quadrupole moment

XX YY ZZ XY XZ YZ
-299.9529 -184.3776 -185.3582 8.7275 -2.0406 5.2864

JOB |

Energies

Energy Value Units
SCF Done: -1861.90943762 Eh
Zero-point correction 0.388895 Eh
Thermal correction to Energy 0.418621 Eh
Thermal correction to Enthalpy 0.419565 Eh
Thermal correction to Gibbs Free Energy 0.325457 Eh
Sum of electronic and zero-point Energies -1861.520542 Eh
Sum of electronic and thermal Energies -1861.490817 Eh
Sum of electronic and thermal Enthalpies -1861.489873 Eh
Sum of electronic and thermal Free Energies -1861.583981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0577 3.9820 -2.7472 9.3984

Quadrupole moment

XX YY ZZ XY XZ YZ
-293.9945 -179.0968 -189.6662 0.1545 3.2617 -0.4044

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