GENERAL INFO

Title: 000261329
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169276
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H21ClN2S
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: -1817.10220266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8786 -5.5019 -0.3517 5.5827

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.0037 -178.5817 -155.1919 9.1256 8.3747 -3.9746

JOB |

Energies

Energy Value Units
SCF Done: -1817.10218648 Eh
Zero-point correction 0.375331 Eh
Thermal correction to Energy 0.397674 Eh
Thermal correction to Enthalpy 0.398618 Eh
Thermal correction to Gibbs Free Energy 0.320972 Eh
Sum of electronic and zero-point Energies -1816.726856 Eh
Sum of electronic and thermal Energies -1816.704512 Eh
Sum of electronic and thermal Enthalpies -1816.703568 Eh
Sum of electronic and thermal Free Energies -1816.781214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1302 -5.4189 -1.3376 5.5831

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.8097 -174.5546 -163.6075 5.8521 11.1076 -9.9490

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