GENERAL INFO

Title: 000215504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127459
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H24N4OS2
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: -2017.50213034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9930 1.0753 -0.7313 5.1595

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.0169 -188.9221 -185.1195 -4.7861 -0.3553 -14.4452

JOB |

Energies

Energy Value Units
SCF Done: -2017.50200618 Eh
Zero-point correction 0.432158 Eh
Thermal correction to Energy 0.459658 Eh
Thermal correction to Enthalpy 0.460602 Eh
Thermal correction to Gibbs Free Energy 0.368315 Eh
Sum of electronic and zero-point Energies -2017.069848 Eh
Sum of electronic and thermal Energies -2017.042348 Eh
Sum of electronic and thermal Enthalpies -2017.041404 Eh
Sum of electronic and thermal Free Energies -2017.133691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0677 -0.7921 -0.5571 5.1594

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.0073 -172.1274 -201.6494 2.8651 1.5578 -0.2314

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