GENERAL INFO

Title: 000281400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175888
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H15ClN6O4S2
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: -2578.33465453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2970 1.1490 -1.5543 6.5870

Quadrupole moment

XX YY ZZ XY XZ YZ
-288.8906 -189.4060 -201.1943 39.4018 20.0567 0.4781

JOB |

Energies

Energy Value Units
SCF Done: -2578.33463367 Eh
Zero-point correction 0.309849 Eh
Thermal correction to Energy 0.339860 Eh
Thermal correction to Enthalpy 0.340804 Eh
Thermal correction to Gibbs Free Energy 0.241381 Eh
Sum of electronic and zero-point Energies -2578.024785 Eh
Sum of electronic and thermal Energies -2577.994774 Eh
Sum of electronic and thermal Enthalpies -2577.993830 Eh
Sum of electronic and thermal Free Energies -2578.093253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3492 -0.9568 1.4700 6.5870

Quadrupole moment

XX YY ZZ XY XZ YZ
-289.0325 -187.6480 -200.6172 -42.3063 -9.5129 0.0871

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