GENERAL INFO

Title: 000224189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134975
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H9ClN4O4S2
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: -2008.67208423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3760 4.1401 -2.3602 4.9603

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7067 -94.3548 -124.9800 6.6652 -16.5127 -3.9612

JOB |

Energies

Energy Value Units
SCF Done: -2008.67202374 Eh
Zero-point correction 0.159589 Eh
Thermal correction to Energy 0.179529 Eh
Thermal correction to Enthalpy 0.180473 Eh
Thermal correction to Gibbs Free Energy 0.109505 Eh
Sum of electronic and zero-point Energies -2008.512435 Eh
Sum of electronic and thermal Energies -2008.492495 Eh
Sum of electronic and thermal Enthalpies -2008.491550 Eh
Sum of electronic and thermal Free Energies -2008.562519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2956 4.9076 -0.6601 4.9606

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5855 -111.1193 -119.1672 29.8049 -4.7658 5.8507

Report data Creative Commons License
This HTML file Creative Commons License