GENERAL INFO

Title: 000241404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146560
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17Cl2N5S
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: -2210.43615187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6382 -3.4999 -1.7918 6.8738

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8010 -155.3574 -166.8198 -7.5103 6.5660 -2.4235

JOB |

Energies

Energy Value Units
SCF Done: -2210.43610317 Eh
Zero-point correction 0.309104 Eh
Thermal correction to Energy 0.332837 Eh
Thermal correction to Enthalpy 0.333781 Eh
Thermal correction to Gibbs Free Energy 0.250790 Eh
Sum of electronic and zero-point Energies -2210.126999 Eh
Sum of electronic and thermal Energies -2210.103266 Eh
Sum of electronic and thermal Enthalpies -2210.102322 Eh
Sum of electronic and thermal Free Energies -2210.185313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4723 -3.6220 2.0430 6.8731

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9904 -164.0870 -156.2827 5.2423 8.9566 -4.0928

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