GENERAL INFO

Title: 000247788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151020
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10Cl2N2O3S
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: -2153.23788973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0278 6.4317 1.1853 7.6808

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.6538 -130.2938 -150.0422 9.3251 -12.6587 -3.8933

JOB |

Energies

Energy Value Units
SCF Done: -2153.23789201 Eh
Zero-point correction 0.206002 Eh
Thermal correction to Energy 0.226552 Eh
Thermal correction to Enthalpy 0.227496 Eh
Thermal correction to Gibbs Free Energy 0.153271 Eh
Sum of electronic and zero-point Energies -2153.031890 Eh
Sum of electronic and thermal Energies -2153.011340 Eh
Sum of electronic and thermal Enthalpies -2153.010396 Eh
Sum of electronic and thermal Free Energies -2153.084621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7164 -6.5686 1.4276 7.6809

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.9646 -125.9052 -150.4600 6.9343 12.6712 3.5332

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