GENERAL INFO

Title: 000261328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169268
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: -1817.10347569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1173 -3.0641 -0.7436 3.7980

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.9722 -184.8769 -149.0564 -23.3427 1.3443 5.7934

JOB |

Energies

Energy Value Units
SCF Done: -1817.10346060 Eh
Zero-point correction 0.374896 Eh
Thermal correction to Energy 0.397575 Eh
Thermal correction to Enthalpy 0.398519 Eh
Thermal correction to Gibbs Free Energy 0.319207 Eh
Sum of electronic and zero-point Energies -1816.728564 Eh
Sum of electronic and thermal Energies -1816.705886 Eh
Sum of electronic and thermal Enthalpies -1816.704942 Eh
Sum of electronic and thermal Free Energies -1816.784253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1880 -3.0736 0.4404 3.7984

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.6035 -180.3591 -153.3265 -26.5259 -0.9797 9.9042

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