GENERAL INFO

Title: 000167428
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103424
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 Cl 2 N 3 O 1 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: -1828.86774015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1627 3.4695 2.6312 4.8619

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7700 -111.3213 -105.4307 -2.3387 -0.1555 -3.5205

JOB |

Energies

Energy Value Units
SCF Done: -1828.86771826 Eh
Zero-point correction 0.158746 Eh
Thermal correction to Energy 0.173461 Eh
Thermal correction to Enthalpy 0.174405 Eh
Thermal correction to Gibbs Free Energy 0.113750 Eh
Sum of electronic and zero-point Energies -1828.708972 Eh
Sum of electronic and thermal Energies -1828.694258 Eh
Sum of electronic and thermal Enthalpies -1828.693313 Eh
Sum of electronic and thermal Free Energies -1828.753969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7458 -4.5341 0.1804 4.8620

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9890 -114.4595 -104.2603 5.3642 -2.0456 1.3488

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