GENERAL INFO

Title: 000149490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84102
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 16 Cl 1 N 3 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: -1942.82804815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5087 -2.3077 0.5058 5.9940

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.2233 -154.2489 -164.9538 10.4136 -14.9318 2.8507

JOB |

Energies

Energy Value Units
SCF Done: -1942.82806278 Eh
Zero-point correction 0.313888 Eh
Thermal correction to Energy 0.338373 Eh
Thermal correction to Enthalpy 0.339317 Eh
Thermal correction to Gibbs Free Energy 0.257254 Eh
Sum of electronic and zero-point Energies -1942.514175 Eh
Sum of electronic and thermal Energies -1942.489690 Eh
Sum of electronic and thermal Enthalpies -1942.488746 Eh
Sum of electronic and thermal Free Energies -1942.570808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7552 -1.2643 1.0939 5.9931

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.8525 -153.3240 -165.6591 -6.3652 -16.5337 -2.8292

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