GENERAL INFO

Title: 000292018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181539
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H24N2O4S2
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: -2057.14638537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0286 -2.5329 -0.2525 2.5456

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.0788 -188.3014 -164.8667 2.8320 -31.4583 -2.2252

JOB |

Energies

Energy Value Units
SCF Done: -2057.14627942 Eh
Zero-point correction 0.409140 Eh
Thermal correction to Energy 0.440627 Eh
Thermal correction to Enthalpy 0.441572 Eh
Thermal correction to Gibbs Free Energy 0.343586 Eh
Sum of electronic and zero-point Energies -2056.737139 Eh
Sum of electronic and thermal Energies -2056.705652 Eh
Sum of electronic and thermal Enthalpies -2056.704708 Eh
Sum of electronic and thermal Free Energies -2056.802693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0112 0.0146 2.5449 2.5449

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.1298 -192.6085 -187.9957 -30.9019 -0.1441 -0.1790

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