GENERAL INFO

Title: 000276180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172739
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H20Cl2FN7O3S
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: -2760.81828871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9742 -4.6593 3.4507 9.0695

Quadrupole moment

XX YY ZZ XY XZ YZ
-309.5026 -216.6221 -206.1720 34.6292 -13.2072 2.3369

JOB |

Energies

Energy Value Units
SCF Done: -2760.81818206 Eh
Zero-point correction 0.382510 Eh
Thermal correction to Energy 0.415063 Eh
Thermal correction to Enthalpy 0.416008 Eh
Thermal correction to Gibbs Free Energy 0.315096 Eh
Sum of electronic and zero-point Energies -2760.435672 Eh
Sum of electronic and thermal Energies -2760.403119 Eh
Sum of electronic and thermal Enthalpies -2760.402174 Eh
Sum of electronic and thermal Free Energies -2760.503086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1325 5.1708 2.1539 9.0691

Quadrupole moment

XX YY ZZ XY XZ YZ
-305.1311 -215.4812 -206.3523 31.9949 4.0624 -0.2428

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