GENERAL INFO

Title: 000284430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179977
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H16ClNO2S
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: -1833.45404012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8195 4.5112 2.1795 5.3302

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.3591 -161.3844 -158.2875 24.9178 12.6960 -2.0622

JOB |

Energies

Energy Value Units
SCF Done: -1833.45392878 Eh
Zero-point correction 0.306307 Eh
Thermal correction to Energy 0.328174 Eh
Thermal correction to Enthalpy 0.329118 Eh
Thermal correction to Gibbs Free Energy 0.253275 Eh
Sum of electronic and zero-point Energies -1833.147622 Eh
Sum of electronic and thermal Energies -1833.125755 Eh
Sum of electronic and thermal Enthalpies -1833.124811 Eh
Sum of electronic and thermal Free Energies -1833.200654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7333 -4.4025 -1.2481 5.3301

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.6320 -152.2666 -157.1945 -26.1554 -7.7923 0.8562

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