GENERAL INFO

Title: 000065923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39831
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 22 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: -2170.04410091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8633 -0.9993 -2.7079 8.3763

Quadrupole moment

XX YY ZZ XY XZ YZ
-248.9521 -198.8418 -189.4702 -12.9344 6.1852 -5.1090

JOB |

Energies

Energy Value Units
SCF Done: -2170.04409041 Eh
Zero-point correction 0.413707 Eh
Thermal correction to Energy 0.441688 Eh
Thermal correction to Enthalpy 0.442632 Eh
Thermal correction to Gibbs Free Energy 0.352688 Eh
Sum of electronic and zero-point Energies -2169.630383 Eh
Sum of electronic and thermal Energies -2169.602402 Eh
Sum of electronic and thermal Enthalpies -2169.601458 Eh
Sum of electronic and thermal Free Energies -2169.691402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9431 -0.0271 2.6589 8.3764

Quadrupole moment

XX YY ZZ XY XZ YZ
-247.9642 -199.2624 -191.8088 18.4043 -4.3802 -6.0251

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