GENERAL INFO

Title: 000260870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159051
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H14Cl2N4O2S
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: -2418.38582821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3976 -0.5239 2.0032 3.9788

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.3345 -186.5331 -183.5095 -6.4174 14.1571 14.3774

JOB |

Energies

Energy Value Units
SCF Done: -2418.38581601 Eh
Zero-point correction 0.296542 Eh
Thermal correction to Energy 0.321899 Eh
Thermal correction to Enthalpy 0.322844 Eh
Thermal correction to Gibbs Free Energy 0.235377 Eh
Sum of electronic and zero-point Energies -2418.089274 Eh
Sum of electronic and thermal Energies -2418.063917 Eh
Sum of electronic and thermal Enthalpies -2418.062972 Eh
Sum of electronic and thermal Free Energies -2418.150439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4287 0.5466 -1.9432 3.9788

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.4745 -186.5036 -183.0079 6.1797 -12.8902 14.4330

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