GENERAL INFO

Title: 000258991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160600
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17ClN2S
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: -1624.42121498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0251 -2.3343 0.7433 3.1784

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4362 -141.5528 -136.1828 16.2818 -12.7816 3.5908

JOB |

Energies

Energy Value Units
SCF Done: -1624.42115998 Eh
Zero-point correction 0.300967 Eh
Thermal correction to Energy 0.319372 Eh
Thermal correction to Enthalpy 0.320316 Eh
Thermal correction to Gibbs Free Energy 0.252112 Eh
Sum of electronic and zero-point Energies -1624.120193 Eh
Sum of electronic and thermal Energies -1624.101788 Eh
Sum of electronic and thermal Enthalpies -1624.100844 Eh
Sum of electronic and thermal Free Energies -1624.169048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1493 -2.1359 0.9607 3.1787

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5929 -140.0065 -134.8237 -21.4135 0.3830 2.6146

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