GENERAL INFO

Title: 000094108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62673
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 24 N 2 O 2 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: -2059.37895793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9417 -0.3007 2.7468 4.0360

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.6054 -202.2331 -190.1240 16.2903 5.4301 2.9351

JOB |

Energies

Energy Value Units
SCF Done: -2059.37890395 Eh
Zero-point correction 0.435054 Eh
Thermal correction to Energy 0.464285 Eh
Thermal correction to Enthalpy 0.465229 Eh
Thermal correction to Gibbs Free Energy 0.372459 Eh
Sum of electronic and zero-point Energies -2058.943849 Eh
Sum of electronic and thermal Energies -2058.914619 Eh
Sum of electronic and thermal Enthalpies -2058.913675 Eh
Sum of electronic and thermal Free Energies -2059.006445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9144 -0.4987 2.7475 4.0363

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.1747 -204.7737 -189.8998 14.3155 5.4454 2.7845

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