GENERAL INFO

Title: 000215028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127639
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H19ClN2S
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: -1663.64302128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1483 0.9015 -0.0135 2.3298

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8147 -143.7248 -136.2285 2.1449 -5.1350 -1.3817

JOB |

Energies

Energy Value Units
SCF Done: -1663.64313291 Eh
Zero-point correction 0.329136 Eh
Thermal correction to Energy 0.348208 Eh
Thermal correction to Enthalpy 0.349152 Eh
Thermal correction to Gibbs Free Energy 0.280818 Eh
Sum of electronic and zero-point Energies -1663.313997 Eh
Sum of electronic and thermal Energies -1663.294925 Eh
Sum of electronic and thermal Enthalpies -1663.293981 Eh
Sum of electronic and thermal Free Energies -1663.362315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3173 0.1722 0.1682 2.3297

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6670 -145.1435 -135.5247 -2.3240 -4.6785 0.5816

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