GENERAL INFO

Title: 000180334
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109588
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 N 4 O 7
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: -1402.45439295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0500 7.6497 -1.0362 8.3002

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4965 -133.2984 -168.2695 -5.5714 9.3015 -3.7903

JOB |

Energies

Energy Value Units
SCF Done: -1402.45435416 Eh
Zero-point correction 0.344987 Eh
Thermal correction to Energy 0.370941 Eh
Thermal correction to Enthalpy 0.371885 Eh
Thermal correction to Gibbs Free Energy 0.287647 Eh
Sum of electronic and zero-point Energies -1402.109367 Eh
Sum of electronic and thermal Energies -1402.083413 Eh
Sum of electronic and thermal Enthalpies -1402.082469 Eh
Sum of electronic and thermal Free Energies -1402.166708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1639 -7.5436 -1.4041 8.2999

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1524 -136.5853 -168.3524 8.6252 -5.1676 6.7385

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