GENERAL INFO

Title: 000256558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162608
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: -1663.67241867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1462 -2.9225 1.4358 3.8999

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9276 -146.8106 -139.1129 5.3434 -15.0589 9.5961

JOB |

Energies

Energy Value Units
SCF Done: -1663.67240547 Eh
Zero-point correction 0.329320 Eh
Thermal correction to Energy 0.348950 Eh
Thermal correction to Enthalpy 0.349894 Eh
Thermal correction to Gibbs Free Energy 0.278340 Eh
Sum of electronic and zero-point Energies -1663.343086 Eh
Sum of electronic and thermal Energies -1663.323456 Eh
Sum of electronic and thermal Enthalpies -1663.322512 Eh
Sum of electronic and thermal Free Energies -1663.394065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6995 2.8057 0.2228 3.8999

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8906 -148.7155 -135.0980 -12.9548 11.6417 -0.2398

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