GENERAL INFO

Title: 000146023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79116
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 27 N 5 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: -1899.38741859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8750 -4.8454 -0.7493 5.2493

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.0985 -216.7336 -178.7833 -27.1494 -5.0233 16.9343

JOB |

Energies

Energy Value Units
SCF Done: -1899.38717930 Eh
Zero-point correction 0.459695 Eh
Thermal correction to Energy 0.493765 Eh
Thermal correction to Enthalpy 0.494709 Eh
Thermal correction to Gibbs Free Energy 0.386834 Eh
Sum of electronic and zero-point Energies -1898.927485 Eh
Sum of electronic and thermal Energies -1898.893414 Eh
Sum of electronic and thermal Enthalpies -1898.892470 Eh
Sum of electronic and thermal Free Energies -1899.000346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8802 4.2337 -1.1565 5.2495

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.8024 -213.9457 -194.0220 27.7349 1.2581 22.9438

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