GENERAL INFO

Title: 000148952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79877
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: -1942.82631638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0593 -0.4099 2.1806 5.5244

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.7628 -168.8274 -164.3352 17.4794 -13.1721 1.4098

JOB |

Energies

Energy Value Units
SCF Done: -1942.82632104 Eh
Zero-point correction 0.313576 Eh
Thermal correction to Energy 0.338121 Eh
Thermal correction to Enthalpy 0.339065 Eh
Thermal correction to Gibbs Free Energy 0.256519 Eh
Sum of electronic and zero-point Energies -1942.512745 Eh
Sum of electronic and thermal Energies -1942.488200 Eh
Sum of electronic and thermal Enthalpies -1942.487256 Eh
Sum of electronic and thermal Free Energies -1942.569802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9153 1.1889 -2.2247 5.5247

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.5394 -164.0441 -165.0239 -0.2296 -15.2252 1.3814

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