GENERAL INFO

Title: 000208262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122175
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -2095.27770524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5046 3.6561 -2.0027 4.4319

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.5503 -126.3176 -152.8911 2.5937 -17.8297 2.9533

JOB |

Energies

Energy Value Units
SCF Done: -2095.27774329 Eh
Zero-point correction 0.200733 Eh
Thermal correction to Energy 0.220577 Eh
Thermal correction to Enthalpy 0.221521 Eh
Thermal correction to Gibbs Free Energy 0.146670 Eh
Sum of electronic and zero-point Energies -2095.077010 Eh
Sum of electronic and thermal Energies -2095.057167 Eh
Sum of electronic and thermal Enthalpies -2095.056223 Eh
Sum of electronic and thermal Free Energies -2095.131073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4989 3.0560 -2.8380 4.4317

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.2848 -126.7081 -153.4775 -1.2305 -20.0798 -3.6197

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