GENERAL INFO

Title: 000125617
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65885
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 Cl 1 N 4 O 2 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: -1456.94755776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4501 -2.9440 -1.7752 5.6233

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1525 -97.8283 -92.5864 -0.3974 4.4789 2.9544

JOB |

Energies

Energy Value Units
SCF Done: -1456.94752697 Eh
Zero-point correction 0.093362 Eh
Thermal correction to Energy 0.106388 Eh
Thermal correction to Enthalpy 0.107332 Eh
Thermal correction to Gibbs Free Energy 0.051289 Eh
Sum of electronic and zero-point Energies -1456.854165 Eh
Sum of electronic and thermal Energies -1456.841139 Eh
Sum of electronic and thermal Enthalpies -1456.840195 Eh
Sum of electronic and thermal Free Energies -1456.896238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6682 -4.1322 -1.0445 5.6233

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8396 -97.8028 -92.7554 0.2615 3.3608 2.6709

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