GENERAL INFO

Title: 000187457
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111708
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 N 3 O 6 S 1
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: -1827.09465795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6894 -0.2406 0.9822 3.8255

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.4552 -193.4467 -182.5728 17.4620 -9.8140 -6.6382

JOB |

Energies

Energy Value Units
SCF Done: -1827.09460959 Eh
Zero-point correction 0.436362 Eh
Thermal correction to Energy 0.468364 Eh
Thermal correction to Enthalpy 0.469308 Eh
Thermal correction to Gibbs Free Energy 0.368689 Eh
Sum of electronic and zero-point Energies -1826.658248 Eh
Sum of electronic and thermal Energies -1826.626246 Eh
Sum of electronic and thermal Enthalpies -1826.625302 Eh
Sum of electronic and thermal Free Energies -1826.725920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6882 -0.5326 0.8661 3.8258

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.1701 -188.6307 -187.3437 19.3708 -4.0506 -8.5405

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