GENERAL INFO

Title: 000296616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189632
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9ClN2O4S
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: -1577.46034865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1405 1.7936 -4.4260 5.2334

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0721 -104.8140 -108.7761 16.0648 6.5888 1.0133

JOB |

Energies

Energy Value Units
SCF Done: -1577.46036791 Eh
Zero-point correction 0.167696 Eh
Thermal correction to Energy 0.183750 Eh
Thermal correction to Enthalpy 0.184694 Eh
Thermal correction to Gibbs Free Energy 0.122492 Eh
Sum of electronic and zero-point Energies -1577.292672 Eh
Sum of electronic and thermal Energies -1577.276618 Eh
Sum of electronic and thermal Enthalpies -1577.275674 Eh
Sum of electronic and thermal Free Energies -1577.337876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2299 -2.9099 3.7348 5.2335

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0363 -111.7071 -111.9862 -15.6637 -10.4794 -2.2570

Report data Creative Commons License
This HTML file Creative Commons License