GENERAL INFO

Title: 000147210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78239
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 30 N 4 S 2
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: -1945.91575686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3902 -6.0004 2.0455 6.7750

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.5353 -191.9093 -199.8698 -1.4583 10.9780 -0.7724

JOB |

Energies

Energy Value Units
SCF Done: -1945.91570522 Eh
Zero-point correction 0.489307 Eh
Thermal correction to Energy 0.520022 Eh
Thermal correction to Enthalpy 0.520966 Eh
Thermal correction to Gibbs Free Energy 0.421128 Eh
Sum of electronic and zero-point Energies -1945.426398 Eh
Sum of electronic and thermal Energies -1945.395683 Eh
Sum of electronic and thermal Enthalpies -1945.394739 Eh
Sum of electronic and thermal Free Energies -1945.494577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0258 6.4652 0.0347 6.7752

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.7388 -190.2328 -199.5813 -5.0690 -10.2153 -0.4148

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