GENERAL INFO

Title: 000239745
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153709
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18ClN5S
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: -1751.05584704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4256 -3.4389 0.3229 6.4318

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8997 -142.8263 -144.8841 -9.1666 -0.6386 0.4825

JOB |

Energies

Energy Value Units
SCF Done: -1751.05584489 Eh
Zero-point correction 0.318598 Eh
Thermal correction to Energy 0.341151 Eh
Thermal correction to Enthalpy 0.342095 Eh
Thermal correction to Gibbs Free Energy 0.261745 Eh
Sum of electronic and zero-point Energies -1750.737247 Eh
Sum of electronic and thermal Energies -1750.714694 Eh
Sum of electronic and thermal Enthalpies -1750.713750 Eh
Sum of electronic and thermal Free Energies -1750.794099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4773 3.3597 0.2787 6.4316

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7890 -142.1127 -144.8575 -7.7392 0.8405 -0.6827

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