GENERAL INFO

Title: 000216576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126334
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12ClN3O4S2
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: -2069.88021844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3092 -7.6193 6.0851 10.0207

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8931 -135.2902 -138.2752 -22.5960 -6.0079 5.5094

JOB |

Energies

Energy Value Units
SCF Done: -2069.88022962 Eh
Zero-point correction 0.212802 Eh
Thermal correction to Energy 0.233893 Eh
Thermal correction to Enthalpy 0.234837 Eh
Thermal correction to Gibbs Free Energy 0.161998 Eh
Sum of electronic and zero-point Energies -2069.667427 Eh
Sum of electronic and thermal Energies -2069.646337 Eh
Sum of electronic and thermal Enthalpies -2069.645393 Eh
Sum of electronic and thermal Free Energies -2069.718231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7767 7.5137 6.3875 10.0206

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7597 -134.7310 -140.0401 -23.5248 4.5126 -4.7157

Report data Creative Commons License
This HTML file Creative Commons License