GENERAL INFO

Title: 000291519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181865
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H22N2O4S2
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: -2208.14157802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5814 0.7056 0.6052 1.8344

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.7494 -213.4719 -208.7575 43.8219 -8.1600 6.1498

JOB |

Energies

Energy Value Units
SCF Done: -2208.14158711 Eh
Zero-point correction 0.416284 Eh
Thermal correction to Energy 0.447178 Eh
Thermal correction to Enthalpy 0.448123 Eh
Thermal correction to Gibbs Free Energy 0.350958 Eh
Sum of electronic and zero-point Energies -2207.725304 Eh
Sum of electronic and thermal Energies -2207.694409 Eh
Sum of electronic and thermal Enthalpies -2207.693465 Eh
Sum of electronic and thermal Free Energies -2207.790629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5839 0.7249 -0.5752 1.8344

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.0151 -212.9209 -208.9110 -43.7696 -9.5688 -6.0377

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