GENERAL INFO

Title: 000118708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93091
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 20 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: -1863.81253309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6860 2.4667 0.7853 10.0260

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.6709 -158.8824 -177.1077 -1.9546 10.6691 13.4509

JOB |

Energies

Energy Value Units
SCF Done: -1863.81252740 Eh
Zero-point correction 0.365957 Eh
Thermal correction to Energy 0.393054 Eh
Thermal correction to Enthalpy 0.393998 Eh
Thermal correction to Gibbs Free Energy 0.304101 Eh
Sum of electronic and zero-point Energies -1863.446570 Eh
Sum of electronic and thermal Energies -1863.419473 Eh
Sum of electronic and thermal Enthalpies -1863.418529 Eh
Sum of electronic and thermal Free Energies -1863.508426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6887 -2.5603 -0.2869 10.0254

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.5583 -157.5876 -177.8374 -0.2531 -7.9185 12.3784

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