GENERAL INFO

Title: 000121716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108604
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 26 N 2 O 3 S 3
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: -2457.44475847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8031 14.9311 -3.3112 15.3998

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6067 -233.8702 -218.8508 25.2103 -1.3906 16.0323

JOB |

Energies

Energy Value Units
SCF Done: -2457.44472680 Eh
Zero-point correction 0.450285 Eh
Thermal correction to Energy 0.481467 Eh
Thermal correction to Enthalpy 0.482411 Eh
Thermal correction to Gibbs Free Energy 0.387220 Eh
Sum of electronic and zero-point Energies -2456.994442 Eh
Sum of electronic and thermal Energies -2456.963260 Eh
Sum of electronic and thermal Enthalpies -2456.962316 Eh
Sum of electronic and thermal Free Energies -2457.057507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7331 -14.5809 4.6412 15.3996

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4559 -231.1197 -219.1116 -24.7635 2.6245 12.9714

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