GENERAL INFO

Title: 000259809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160029
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19N5O6
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: -1382.56907812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3031 8.0483 4.0274 9.0936

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5726 -204.6834 -163.2933 -15.4302 -20.2124 -1.6430

JOB |

Energies

Energy Value Units
SCF Done: -1382.56909783 Eh
Zero-point correction 0.357641 Eh
Thermal correction to Energy 0.383563 Eh
Thermal correction to Enthalpy 0.384507 Eh
Thermal correction to Gibbs Free Energy 0.299210 Eh
Sum of electronic and zero-point Energies -1382.211457 Eh
Sum of electronic and thermal Energies -1382.185535 Eh
Sum of electronic and thermal Enthalpies -1382.184590 Eh
Sum of electronic and thermal Free Energies -1382.269888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4437 7.3793 -4.7202 9.0943

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3957 -197.6665 -167.5865 29.0252 -17.3430 3.2244

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