GENERAL INFO

Title: 000211153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126530
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10ClN2O3PS2
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: -2204.23583387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9176 -2.3635 2.8642 4.1793

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8760 -122.0327 -129.0538 -10.9171 -12.3645 4.7753

JOB |

Energies

Energy Value Units
SCF Done: -2204.23586598 Eh
Zero-point correction 0.174318 Eh
Thermal correction to Energy 0.193305 Eh
Thermal correction to Enthalpy 0.194249 Eh
Thermal correction to Gibbs Free Energy 0.124404 Eh
Sum of electronic and zero-point Energies -2204.061548 Eh
Sum of electronic and thermal Energies -2204.042561 Eh
Sum of electronic and thermal Enthalpies -2204.041617 Eh
Sum of electronic and thermal Free Energies -2204.111462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2641 2.1499 -2.7765 4.1782

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5378 -121.5799 -125.5898 11.2134 12.7848 3.4372

Report data Creative Commons License
This HTML file Creative Commons License