GENERAL INFO

Title: 000157844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94842
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 N 6 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: -1837.12041927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0479 -8.8534 -5.2839 13.0794

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5736 -173.4860 -194.0261 75.8862 -22.7562 4.5516

JOB |

Energies

Energy Value Units
SCF Done: -1837.12041332 Eh
Zero-point correction 0.395359 Eh
Thermal correction to Energy 0.427382 Eh
Thermal correction to Enthalpy 0.428326 Eh
Thermal correction to Gibbs Free Energy 0.324586 Eh
Sum of electronic and zero-point Energies -1836.725054 Eh
Sum of electronic and thermal Energies -1836.693031 Eh
Sum of electronic and thermal Enthalpies -1836.692087 Eh
Sum of electronic and thermal Free Energies -1836.795827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1040 8.7523 -5.3658 13.0794

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3184 -176.0867 -193.6524 75.6575 20.4684 -5.9280

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