GENERAL INFO

Title: 000224738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130772
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H16Cl2N2O2S
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: -2424.38663473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5174 1.8725 2.9963 6.5517

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.7352 -165.9458 -192.8213 7.1107 -2.1739 -15.4502

JOB |

Energies

Energy Value Units
SCF Done: -2424.38663802 Eh
Zero-point correction 0.324548 Eh
Thermal correction to Energy 0.350636 Eh
Thermal correction to Enthalpy 0.351581 Eh
Thermal correction to Gibbs Free Energy 0.264423 Eh
Sum of electronic and zero-point Energies -2424.062090 Eh
Sum of electronic and thermal Energies -2424.036002 Eh
Sum of electronic and thermal Enthalpies -2424.035057 Eh
Sum of electronic and thermal Free Energies -2424.122215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6875 1.6543 2.8000 6.5516

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.6335 -170.6690 -189.2353 11.2844 -4.6180 -17.1531

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