GENERAL INFO

Title: 000055795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36967
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 21 N 3 O 3 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: -2111.40534671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5366 3.2639 -8.9460 10.1584

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.7098 -199.8006 -204.5120 -0.0900 3.4527 5.4668

JOB |

Energies

Energy Value Units
SCF Done: -2111.40534046 Eh
Zero-point correction 0.401980 Eh
Thermal correction to Energy 0.430216 Eh
Thermal correction to Enthalpy 0.431160 Eh
Thermal correction to Gibbs Free Energy 0.338983 Eh
Sum of electronic and zero-point Energies -2111.003360 Eh
Sum of electronic and thermal Energies -2110.975125 Eh
Sum of electronic and thermal Enthalpies -2110.974180 Eh
Sum of electronic and thermal Free Energies -2111.066358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6699 9.2276 -2.1367 10.1579

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.1850 -200.8344 -198.1783 1.8758 -0.0341 3.4039

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