GENERAL INFO

Title: 000276182
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172857
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H19Cl2FN6O4S
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: -2780.65697510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2396 -4.3568 4.3865 6.9799

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.7788 -238.7628 -211.3503 42.6777 -1.3670 16.9916

JOB |

Energies

Energy Value Units
SCF Done: -2780.65681866 Eh
Zero-point correction 0.369138 Eh
Thermal correction to Energy 0.401513 Eh
Thermal correction to Enthalpy 0.402457 Eh
Thermal correction to Gibbs Free Energy 0.300831 Eh
Sum of electronic and zero-point Energies -2780.287681 Eh
Sum of electronic and thermal Energies -2780.255306 Eh
Sum of electronic and thermal Enthalpies -2780.254362 Eh
Sum of electronic and thermal Free Energies -2780.355987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4472 5.2497 1.1733 6.9794

Quadrupole moment

XX YY ZZ XY XZ YZ
-252.0730 -222.6148 -204.9682 -19.7372 -32.5818 -9.0604

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