GENERAL INFO

Title: 000153028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98441
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 17 Cl 1 N 4 O 3 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: -2073.25396078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0334 -3.5629 6.1609 10.0060

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.9640 -185.6978 -189.3975 -3.8835 -6.5714 15.7202

JOB |

Energies

Energy Value Units
SCF Done: -2073.25393539 Eh
Zero-point correction 0.333961 Eh
Thermal correction to Energy 0.360873 Eh
Thermal correction to Enthalpy 0.361817 Eh
Thermal correction to Gibbs Free Energy 0.274455 Eh
Sum of electronic and zero-point Energies -2072.919974 Eh
Sum of electronic and thermal Energies -2072.893062 Eh
Sum of electronic and thermal Enthalpies -2072.892118 Eh
Sum of electronic and thermal Free Energies -2072.979480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1935 -9.5079 2.8813 10.0063

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.8896 -173.2494 -179.6960 12.1157 -11.6927 0.4630

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