GENERAL INFO

Title: 000247793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151015
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: -2153.24104237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9688 2.7525 -1.2522 4.9896

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.5456 -133.2765 -150.0352 4.2034 -12.6378 3.1884

JOB |

Energies

Energy Value Units
SCF Done: -2153.24104371 Eh
Zero-point correction 0.205994 Eh
Thermal correction to Energy 0.226582 Eh
Thermal correction to Enthalpy 0.227526 Eh
Thermal correction to Gibbs Free Energy 0.153332 Eh
Sum of electronic and zero-point Energies -2153.035049 Eh
Sum of electronic and thermal Energies -2153.014461 Eh
Sum of electronic and thermal Enthalpies -2153.013517 Eh
Sum of electronic and thermal Free Energies -2153.087712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9618 2.7133 1.3559 4.9896

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.0445 -133.1361 -150.4406 -4.3837 -13.3544 -2.8038

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