GENERAL INFO

Title: 000232260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139337
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H21ClN2S
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: -1664.85142730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0426 -0.4807 3.5761 4.1463

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9305 -142.9151 -145.4335 7.1180 11.1928 -1.4418

JOB |

Energies

Energy Value Units
SCF Done: -1664.85140854 Eh
Zero-point correction 0.348334 Eh
Thermal correction to Energy 0.368867 Eh
Thermal correction to Enthalpy 0.369812 Eh
Thermal correction to Gibbs Free Energy 0.295398 Eh
Sum of electronic and zero-point Energies -1664.503075 Eh
Sum of electronic and thermal Energies -1664.482541 Eh
Sum of electronic and thermal Enthalpies -1664.481597 Eh
Sum of electronic and thermal Free Energies -1664.556011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3408 -0.4977 3.3863 4.1465

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6121 -142.8946 -141.8628 9.5555 -6.8193 0.6126

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