GENERAL INFO

Title: 000243964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147306
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15ClN4S
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: -1694.57388854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3099 0.6875 -0.8844 3.4944

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8404 -118.8632 -147.3656 2.6824 4.7787 3.9538

JOB |

Energies

Energy Value Units
SCF Done: -1694.57389248 Eh
Zero-point correction 0.278371 Eh
Thermal correction to Energy 0.299094 Eh
Thermal correction to Enthalpy 0.300038 Eh
Thermal correction to Gibbs Free Energy 0.226616 Eh
Sum of electronic and zero-point Energies -1694.295522 Eh
Sum of electronic and thermal Energies -1694.274798 Eh
Sum of electronic and thermal Enthalpies -1694.273854 Eh
Sum of electronic and thermal Free Energies -1694.347276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3465 0.2914 -0.9626 3.4943

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2998 -118.4313 -147.0274 1.2495 4.7739 4.4812

Report data Creative Commons License
This HTML file Creative Commons License