GENERAL INFO

Title: 000260058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159797
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16ClN3OS
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: -1753.62699086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1867 6.5794 0.4733 8.3913

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.8615 -146.0202 -143.7251 8.7550 -9.1418 6.1175

JOB |

Energies

Energy Value Units
SCF Done: -1753.62692113 Eh
Zero-point correction 0.294859 Eh
Thermal correction to Energy 0.316480 Eh
Thermal correction to Enthalpy 0.317424 Eh
Thermal correction to Gibbs Free Energy 0.240365 Eh
Sum of electronic and zero-point Energies -1753.332062 Eh
Sum of electronic and thermal Energies -1753.310441 Eh
Sum of electronic and thermal Enthalpies -1753.309497 Eh
Sum of electronic and thermal Free Energies -1753.386556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1407 -4.0618 1.7157 8.3923

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4416 -143.3054 -141.7241 3.8134 9.0188 -1.5127

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