GENERAL INFO

Title: 000271852
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171726
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H20Cl2N4O2S
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: -2307.63925237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4984 5.6476 -1.1561 6.7432

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.5988 -184.2814 -175.1131 21.0136 -9.9159 -3.9958

JOB |

Energies

Energy Value Units
SCF Done: -2307.63923637 Eh
Zero-point correction 0.343015 Eh
Thermal correction to Energy 0.369192 Eh
Thermal correction to Enthalpy 0.370136 Eh
Thermal correction to Gibbs Free Energy 0.282323 Eh
Sum of electronic and zero-point Energies -2307.296221 Eh
Sum of electronic and thermal Energies -2307.270045 Eh
Sum of electronic and thermal Enthalpies -2307.269101 Eh
Sum of electronic and thermal Free Energies -2307.356913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5610 5.1808 -2.4409 6.7439

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.7459 -184.2201 -175.3940 20.9996 -14.2409 -1.3296

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