GENERAL INFO

Title: 000260871
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159046
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: -2418.38836721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8658 -0.7791 1.8293 2.7266

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.8608 -184.7277 -187.2927 -6.9344 8.7492 15.8236

JOB |

Energies

Energy Value Units
SCF Done: -2418.38839851 Eh
Zero-point correction 0.296537 Eh
Thermal correction to Energy 0.321864 Eh
Thermal correction to Enthalpy 0.322809 Eh
Thermal correction to Gibbs Free Energy 0.235341 Eh
Sum of electronic and zero-point Energies -2418.091862 Eh
Sum of electronic and thermal Energies -2418.066534 Eh
Sum of electronic and thermal Enthalpies -2418.065590 Eh
Sum of electronic and thermal Free Energies -2418.153057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9139 0.6628 -1.8253 2.7266

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.0022 -184.1673 -186.2904 8.8049 -8.4879 15.1359

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