GENERAL INFO

Title: 000268843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164166
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H22N2O4S2
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: -1979.79023843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4785 -2.6409 2.7369 10.2131

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.3360 -192.1906 -177.3145 20.2585 -18.1458 5.1420

JOB |

Energies

Energy Value Units
SCF Done: -1979.79020436 Eh
Zero-point correction 0.378309 Eh
Thermal correction to Energy 0.406437 Eh
Thermal correction to Enthalpy 0.407381 Eh
Thermal correction to Gibbs Free Energy 0.317997 Eh
Sum of electronic and zero-point Energies -1979.411895 Eh
Sum of electronic and thermal Energies -1979.383767 Eh
Sum of electronic and thermal Enthalpies -1979.382823 Eh
Sum of electronic and thermal Free Energies -1979.472208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7769 1.0076 2.7810 10.2146

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.7790 -179.9419 -176.6354 26.9767 6.7766 0.7256

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