GENERAL INFO

Title: 000263444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167653
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H16Cl2N2O2S
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: -2386.33983000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5403 2.4405 -0.9962 2.6907

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.2253 -165.3335 -191.2551 3.0904 0.3468 -0.0427

JOB |

Energies

Energy Value Units
SCF Done: -2386.33982045 Eh
Zero-point correction 0.322495 Eh
Thermal correction to Energy 0.346842 Eh
Thermal correction to Enthalpy 0.347786 Eh
Thermal correction to Gibbs Free Energy 0.264926 Eh
Sum of electronic and zero-point Energies -2386.017325 Eh
Sum of electronic and thermal Energies -2385.992979 Eh
Sum of electronic and thermal Enthalpies -2385.992034 Eh
Sum of electronic and thermal Free Energies -2386.074895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7375 -2.3769 1.0221 2.6904

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.6292 -164.7680 -191.0016 2.5709 -0.4345 -0.4929

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