GENERAL INFO

Title: 000259534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160185
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H16ClNO2S2
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: -2193.35740208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4142 -1.5381 -1.6450 5.8640

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.2126 -158.3736 -165.6508 -13.6545 -1.1461 -2.4960

JOB |

Energies

Energy Value Units
SCF Done: -2193.35736592 Eh
Zero-point correction 0.298740 Eh
Thermal correction to Energy 0.321717 Eh
Thermal correction to Enthalpy 0.322661 Eh
Thermal correction to Gibbs Free Energy 0.243718 Eh
Sum of electronic and zero-point Energies -2193.058626 Eh
Sum of electronic and thermal Energies -2193.035649 Eh
Sum of electronic and thermal Enthalpies -2193.034705 Eh
Sum of electronic and thermal Free Energies -2193.113648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5712 1.2814 -1.3090 5.8647

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.1170 -157.2080 -165.1050 -10.6990 -1.2155 2.7991

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