GENERAL INFO

Title: 000071168
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46497
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 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: -1691.27601638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8802 -6.1690 -3.0363 7.8950

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3903 -145.1399 -118.3596 15.6637 16.1026 3.1211

JOB |

Energies

Energy Value Units
SCF Done: -1691.27603470 Eh
Zero-point correction 0.238188 Eh
Thermal correction to Energy 0.258898 Eh
Thermal correction to Enthalpy 0.259843 Eh
Thermal correction to Gibbs Free Energy 0.187000 Eh
Sum of electronic and zero-point Energies -1691.037847 Eh
Sum of electronic and thermal Energies -1691.017136 Eh
Sum of electronic and thermal Enthalpies -1691.016192 Eh
Sum of electronic and thermal Free Energies -1691.089035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2143 4.8872 -4.5488 7.8954

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2874 -134.4281 -134.9441 -18.8316 12.9142 7.0275

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