GENERAL INFO

Title: 000211063
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126612
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H5ClN2O4S3
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: -2218.68433732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4156 2.1202 0.2480 2.1748

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5788 -119.5561 -107.7188 0.4624 -28.8643 1.9836

JOB |

Energies

Energy Value Units
SCF Done: -2218.68434668 Eh
Zero-point correction 0.100575 Eh
Thermal correction to Energy 0.117686 Eh
Thermal correction to Enthalpy 0.118630 Eh
Thermal correction to Gibbs Free Energy 0.054104 Eh
Sum of electronic and zero-point Energies -2218.583772 Eh
Sum of electronic and thermal Energies -2218.566661 Eh
Sum of electronic and thermal Enthalpies -2218.565716 Eh
Sum of electronic and thermal Free Energies -2218.630242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4689 2.1103 0.2380 2.1748

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6814 -119.9398 -111.7647 -0.8184 -28.6398 3.1033

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