GENERAL INFO

Title: 000248720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150389
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H20ClN3O2S
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: -1983.37472465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8206 -3.3498 -1.7555 4.1974

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.2563 -173.2020 -173.7841 -2.2630 -3.5305 1.1381

JOB |

Energies

Energy Value Units
SCF Done: -1983.37457282 Eh
Zero-point correction 0.368345 Eh
Thermal correction to Energy 0.392612 Eh
Thermal correction to Enthalpy 0.393556 Eh
Thermal correction to Gibbs Free Energy 0.310484 Eh
Sum of electronic and zero-point Energies -1983.006228 Eh
Sum of electronic and thermal Energies -1982.981961 Eh
Sum of electronic and thermal Enthalpies -1982.981017 Eh
Sum of electronic and thermal Free Energies -1983.064089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6149 2.8140 1.6916 4.1973

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.3621 -173.1211 -173.6422 -2.4854 2.0028 1.7988

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