GENERAL INFO

Title: 000257263
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158371
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H21Cl2N3S
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: -2293.69514110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1198 0.8627 0.9517 1.7041

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.0834 -172.5807 -180.0655 -2.5880 -0.4243 16.7973

JOB |

Energies

Energy Value Units
SCF Done: -2293.69511803 Eh
Zero-point correction 0.371165 Eh
Thermal correction to Energy 0.397534 Eh
Thermal correction to Enthalpy 0.398478 Eh
Thermal correction to Gibbs Free Energy 0.308375 Eh
Sum of electronic and zero-point Energies -2293.323953 Eh
Sum of electronic and thermal Energies -2293.297584 Eh
Sum of electronic and thermal Enthalpies -2293.296640 Eh
Sum of electronic and thermal Free Energies -2293.386743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1251 0.8699 0.9387 1.7041

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.2129 -171.6306 -180.9118 -3.2383 -0.4433 16.5959

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