GENERAL INFO

Title: 000274534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169861
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H28N4O4S2
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: -2168.80823631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1536 -9.6988 -2.9420 10.1363

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.5560 -207.9556 -196.5484 -0.1226 0.3308 1.5828

JOB |

Energies

Energy Value Units
SCF Done: -2168.80818466 Eh
Zero-point correction 0.459413 Eh
Thermal correction to Energy 0.496328 Eh
Thermal correction to Enthalpy 0.497272 Eh
Thermal correction to Gibbs Free Energy 0.383531 Eh
Sum of electronic and zero-point Energies -2168.348772 Eh
Sum of electronic and thermal Energies -2168.311857 Eh
Sum of electronic and thermal Enthalpies -2168.310913 Eh
Sum of electronic and thermal Free Energies -2168.424653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0673 9.7849 -2.6401 10.1351

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.5579 -197.7688 -201.5561 -0.1126 -0.4328 5.7727

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