GENERAL INFO

Title: 000272911
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170897
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19N5O6
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: -1268.38059187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3947 5.4418 -1.6012 6.1572

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1222 -133.9653 -145.4686 -17.4811 5.1501 0.0036

JOB |

Energies

Energy Value Units
SCF Done: -1268.38062909 Eh
Zero-point correction 0.336149 Eh
Thermal correction to Energy 0.362274 Eh
Thermal correction to Enthalpy 0.363218 Eh
Thermal correction to Gibbs Free Energy 0.275764 Eh
Sum of electronic and zero-point Energies -1268.044480 Eh
Sum of electronic and thermal Energies -1268.018355 Eh
Sum of electronic and thermal Enthalpies -1268.017411 Eh
Sum of electronic and thermal Free Energies -1268.104865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7537 1.7612 -1.3057 6.1572

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6025 -147.3123 -145.7146 5.7868 1.8471 3.5587

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