GENERAL INFO

Title: 000244523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149164
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H7ClN2O2S
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: -1388.18603992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3922 2.3472 0.5718 3.3998

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0242 -94.9940 -92.2741 2.8121 -0.9406 6.0552

JOB |

Energies

Energy Value Units
SCF Done: -1388.18607287 Eh
Zero-point correction 0.133224 Eh
Thermal correction to Energy 0.147040 Eh
Thermal correction to Enthalpy 0.147985 Eh
Thermal correction to Gibbs Free Energy 0.090870 Eh
Sum of electronic and zero-point Energies -1388.052849 Eh
Sum of electronic and thermal Energies -1388.039032 Eh
Sum of electronic and thermal Enthalpies -1388.038088 Eh
Sum of electronic and thermal Free Energies -1388.095203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5766 2.8912 0.8456 3.3999

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8627 -94.4434 -91.1438 -4.4355 1.2554 5.3150

Report data Creative Commons License
This HTML file Creative Commons License