GENERAL INFO

Title: 000251640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154866
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14ClN3O2S
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: -1713.48038873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9094 -0.8856 -2.7726 3.0494

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5222 -138.8060 -136.2557 0.2670 7.1659 -2.0520

JOB |

Energies

Energy Value Units
SCF Done: -1713.48037174 Eh
Zero-point correction 0.259579 Eh
Thermal correction to Energy 0.280074 Eh
Thermal correction to Enthalpy 0.281018 Eh
Thermal correction to Gibbs Free Energy 0.206166 Eh
Sum of electronic and zero-point Energies -1713.220793 Eh
Sum of electronic and thermal Energies -1713.200298 Eh
Sum of electronic and thermal Enthalpies -1713.199354 Eh
Sum of electronic and thermal Free Energies -1713.274206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0387 1.0244 -2.6778 3.0494

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2464 -138.7929 -135.0142 -1.0054 -9.1861 1.9973

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