GENERAL INFO

Title: 000284788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179709
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H22N4O4S2
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: -2165.44540789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9266 3.6662 5.3402 7.1080

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.0766 -163.0937 -216.3122 -11.8624 -30.3258 8.0391

JOB |

Energies

Energy Value Units
SCF Done: -2165.44544274 Eh
Zero-point correction 0.399939 Eh
Thermal correction to Energy 0.430669 Eh
Thermal correction to Enthalpy 0.431613 Eh
Thermal correction to Gibbs Free Energy 0.331566 Eh
Sum of electronic and zero-point Energies -2165.045504 Eh
Sum of electronic and thermal Energies -2165.014774 Eh
Sum of electronic and thermal Enthalpies -2165.013830 Eh
Sum of electronic and thermal Free Energies -2165.113877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6532 2.2425 4.8831 7.1081

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.0688 -161.9221 -206.5326 10.1431 3.1825 -37.5679

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