GENERAL INFO

Title: 000121717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92423
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 27 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2457.84872680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5406 6.1343 -2.9942 6.8475

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2320 -188.8365 -194.8079 25.3797 -3.2587 15.8259

JOB |

Energies

Energy Value Units
SCF Done: -2457.84865341 Eh
Zero-point correction 0.460593 Eh
Thermal correction to Energy 0.493583 Eh
Thermal correction to Enthalpy 0.494528 Eh
Thermal correction to Gibbs Free Energy 0.388360 Eh
Sum of electronic and zero-point Energies -2457.388060 Eh
Sum of electronic and thermal Energies -2457.355070 Eh
Sum of electronic and thermal Enthalpies -2457.354126 Eh
Sum of electronic and thermal Free Energies -2457.460294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8671 -6.2065 0.2905 7.3185

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6947 -197.0524 -182.7402 -29.6975 -12.8260 -9.6859

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