GENERAL INFO

Title: 000239685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153765
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H4Cl2N2O2S
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: -1770.06235305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4547 3.9161 2.4568 6.4199

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4107 -97.0587 -94.6658 11.3800 7.3377 4.0995

JOB |

Energies

Energy Value Units
SCF Done: -1770.06236455 Eh
Zero-point correction 0.088616 Eh
Thermal correction to Energy 0.101405 Eh
Thermal correction to Enthalpy 0.102349 Eh
Thermal correction to Gibbs Free Energy 0.047042 Eh
Sum of electronic and zero-point Energies -1769.973749 Eh
Sum of electronic and thermal Energies -1769.960960 Eh
Sum of electronic and thermal Enthalpies -1769.960015 Eh
Sum of electronic and thermal Free Energies -1770.015322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3503 3.8752 -2.6968 6.4199

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0915 -98.0157 -94.4078 -11.4704 8.2732 -3.6610

Report data Creative Commons License
This HTML file Creative Commons License