GENERAL INFO

Title: 000119336
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92975
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 N 8 O 7 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: -2022.86242124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2091 3.5670 0.0685 3.7670

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.6436 -189.2229 -222.5814 15.5372 -7.1623 5.1704

JOB |

Energies

Energy Value Units
SCF Done: -2022.86241174 Eh
Zero-point correction 0.435314 Eh
Thermal correction to Energy 0.468335 Eh
Thermal correction to Enthalpy 0.469279 Eh
Thermal correction to Gibbs Free Energy 0.366647 Eh
Sum of electronic and zero-point Energies -2022.427098 Eh
Sum of electronic and thermal Energies -2022.394077 Eh
Sum of electronic and thermal Enthalpies -2022.393133 Eh
Sum of electronic and thermal Free Energies -2022.495765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4344 -3.4237 -0.6385 3.7666

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.2616 -194.2145 -220.7796 -14.3606 2.1635 10.5360

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