GENERAL INFO

Title: 000295790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186770
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H8Cl2N3OPS2
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: -2529.42113443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7445 -2.8327 -2.9340 4.1457

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9213 -122.9294 -124.9526 -13.6746 5.8723 -1.6366

JOB |

Energies

Energy Value Units
SCF Done: -2529.42115826 Eh
Zero-point correction 0.147015 Eh
Thermal correction to Energy 0.164709 Eh
Thermal correction to Enthalpy 0.165653 Eh
Thermal correction to Gibbs Free Energy 0.097485 Eh
Sum of electronic and zero-point Energies -2529.274144 Eh
Sum of electronic and thermal Energies -2529.256450 Eh
Sum of electronic and thermal Enthalpies -2529.255505 Eh
Sum of electronic and thermal Free Energies -2529.323673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6736 -2.5202 3.2222 4.1458

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0972 -120.5121 -123.4686 14.3164 1.8387 2.0517

Report data Creative Commons License
This HTML file Creative Commons License