GENERAL INFO

Title: 000035301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24540
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 Cl 2 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: -2032.86239828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9532 -4.1563 0.7371 5.7832

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3577 -130.3202 -121.7348 -16.8488 3.0046 -3.5439

JOB |

Energies

Energy Value Units
SCF Done: -2032.86236744 Eh
Zero-point correction 0.145421 Eh
Thermal correction to Energy 0.162162 Eh
Thermal correction to Enthalpy 0.163107 Eh
Thermal correction to Gibbs Free Energy 0.098302 Eh
Sum of electronic and zero-point Energies -2032.716946 Eh
Sum of electronic and thermal Energies -2032.700205 Eh
Sum of electronic and thermal Enthalpies -2032.699261 Eh
Sum of electronic and thermal Free Energies -2032.764066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9310 2.1408 -3.6621 5.7833

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6471 -125.4250 -127.4410 -14.2575 13.8084 2.7564

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