GENERAL INFO

Title: 000065615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38456
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 Cl 1 N 4 O 1 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: -1927.84375979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2970 3.9297 1.2786 4.1432

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3233 -171.8124 -183.1226 3.9049 8.6123 0.4589

JOB |

Energies

Energy Value Units
SCF Done: -1927.84379131 Eh
Zero-point correction 0.421052 Eh
Thermal correction to Energy 0.446582 Eh
Thermal correction to Enthalpy 0.447527 Eh
Thermal correction to Gibbs Free Energy 0.362756 Eh
Sum of electronic and zero-point Energies -1927.422739 Eh
Sum of electronic and thermal Energies -1927.397209 Eh
Sum of electronic and thermal Enthalpies -1927.396265 Eh
Sum of electronic and thermal Free Energies -1927.481035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5733 -3.8251 1.4854 4.1433

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.8336 -170.4733 -183.0489 2.4995 -8.7917 -0.8638

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