GENERAL INFO

Title: 000128349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66158
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 20 Cl 1 N 5 O 2 S 1
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: -2092.72793440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3655 -4.8102 1.4387 7.3483

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.2928 -183.3490 -196.9235 -24.3523 25.0714 3.6216

JOB |

Energies

Energy Value Units
SCF Done: -2092.72789189 Eh
Zero-point correction 0.378832 Eh
Thermal correction to Energy 0.404404 Eh
Thermal correction to Enthalpy 0.405348 Eh
Thermal correction to Gibbs Free Energy 0.320339 Eh
Sum of electronic and zero-point Energies -2092.349060 Eh
Sum of electronic and thermal Energies -2092.323488 Eh
Sum of electronic and thermal Enthalpies -2092.322544 Eh
Sum of electronic and thermal Free Energies -2092.407553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0011 5.2366 -1.2526 7.3485

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.1492 -187.4982 -197.9163 29.3309 -23.6551 6.9197

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