GENERAL INFO

Title: 000251560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154996
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H18N2S2
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: -1829.44538099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7307 -2.9646 -1.1099 5.6921

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.8985 -175.9273 -172.6128 -7.6973 -6.8259 -9.7002

JOB |

Energies

Energy Value Units
SCF Done: -1829.44529612 Eh
Zero-point correction 0.352014 Eh
Thermal correction to Energy 0.374670 Eh
Thermal correction to Enthalpy 0.375614 Eh
Thermal correction to Gibbs Free Energy 0.297043 Eh
Sum of electronic and zero-point Energies -1829.093282 Eh
Sum of electronic and thermal Energies -1829.070626 Eh
Sum of electronic and thermal Enthalpies -1829.069682 Eh
Sum of electronic and thermal Free Energies -1829.148253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9896 -2.6339 -0.7587 5.6929

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.2849 -169.2491 -169.4893 1.7437 8.8418 0.0101

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