GENERAL INFO

Title: 000220084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128435
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H18N2OS2
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: -1904.48993907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8689 2.6545 -4.7951 5.5493

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.8886 -175.0176 -170.8402 -0.8603 -1.7401 -3.3551

JOB |

Energies

Energy Value Units
SCF Done: -1904.48985727 Eh
Zero-point correction 0.351262 Eh
Thermal correction to Energy 0.375581 Eh
Thermal correction to Enthalpy 0.376525 Eh
Thermal correction to Gibbs Free Energy 0.291376 Eh
Sum of electronic and zero-point Energies -1904.138595 Eh
Sum of electronic and thermal Energies -1904.114276 Eh
Sum of electronic and thermal Enthalpies -1904.113332 Eh
Sum of electronic and thermal Free Energies -1904.198482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8630 5.4817 0.0189 5.5493

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9149 -166.2351 -176.9199 -1.0889 -1.4246 -0.0976

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