GENERAL INFO

Title: 000244164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149470
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15ClN4O3S
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: -1843.74188967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7189 -3.2873 -2.9338 7.2194

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5624 -166.8319 -152.1153 13.9693 -5.2276 0.2497

JOB |

Energies

Energy Value Units
SCF Done: -1843.74196326 Eh
Zero-point correction 0.274856 Eh
Thermal correction to Energy 0.298125 Eh
Thermal correction to Enthalpy 0.299069 Eh
Thermal correction to Gibbs Free Energy 0.219013 Eh
Sum of electronic and zero-point Energies -1843.467107 Eh
Sum of electronic and thermal Energies -1843.443838 Eh
Sum of electronic and thermal Enthalpies -1843.442894 Eh
Sum of electronic and thermal Free Energies -1843.522950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0445 -3.1083 -5.1087 7.2193

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5829 -169.2650 -149.9177 2.8874 -15.2173 -5.8073

Report data Creative Commons License
This HTML file Creative Commons License