GENERAL INFO

Title: 000276641
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174594
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H6ClN3O3S2
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: -2029.45142217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7335 3.2257 2.1036 5.3637

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2464 -135.6191 -133.2958 24.7971 12.3850 -3.4424

JOB |

Energies

Energy Value Units
SCF Done: -2029.45135133 Eh
Zero-point correction 0.150964 Eh
Thermal correction to Energy 0.168507 Eh
Thermal correction to Enthalpy 0.169451 Eh
Thermal correction to Gibbs Free Energy 0.101468 Eh
Sum of electronic and zero-point Energies -2029.300387 Eh
Sum of electronic and thermal Energies -2029.282845 Eh
Sum of electronic and thermal Enthalpies -2029.281901 Eh
Sum of electronic and thermal Free Energies -2029.349883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0010 -3.5623 -0.2607 5.3634

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2977 -135.3127 -130.7733 -29.8203 2.2532 -0.0898

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