GENERAL INFO

Title: 000272028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171566
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3H2ClN3O4S
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: -1437.68547417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5633 -6.4380 -0.0907 6.4633

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7536 -76.3525 -85.9611 0.8432 -0.1147 0.0739

JOB |

Energies

Energy Value Units
SCF Done: -1437.68550639 Eh
Zero-point correction 0.068412 Eh
Thermal correction to Energy 0.080113 Eh
Thermal correction to Enthalpy 0.081057 Eh
Thermal correction to Gibbs Free Energy 0.029100 Eh
Sum of electronic and zero-point Energies -1437.617095 Eh
Sum of electronic and thermal Energies -1437.605393 Eh
Sum of electronic and thermal Enthalpies -1437.604449 Eh
Sum of electronic and thermal Free Energies -1437.656406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4777 6.2921 0.0047 6.4633

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3865 -76.4413 -85.9608 1.5199 -0.0051 0.0228

Report data Creative Commons License
This HTML file Creative Commons License