GENERAL INFO

Title: 000112302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88111
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 5 Cl 2 N 3 O 3 S 1
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: -2090.86743631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6362 -3.3670 -0.5288 5.7542

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.1376 -130.3661 -129.2157 -9.7866 2.3415 4.2612

JOB |

Energies

Energy Value Units
SCF Done: -2090.86742738 Eh
Zero-point correction 0.140689 Eh
Thermal correction to Energy 0.157967 Eh
Thermal correction to Enthalpy 0.158911 Eh
Thermal correction to Gibbs Free Energy 0.091641 Eh
Sum of electronic and zero-point Energies -2090.726739 Eh
Sum of electronic and thermal Energies -2090.709461 Eh
Sum of electronic and thermal Enthalpies -2090.708517 Eh
Sum of electronic and thermal Free Energies -2090.775786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6179 -3.4248 -0.2385 5.7542

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.4330 -129.8982 -129.8416 -7.5474 2.5992 4.6262

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