GENERAL INFO

Title: 000278650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176797
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H16N4O3
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: -720.107814989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7959 -0.0354 1.7210 5.0954

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3510 -90.5504 -82.3486 -1.4776 -3.7227 -8.7883

JOB |

Energies

Energy Value Units
SCF Done: -720.107807382 Eh
Zero-point correction 0.248071 Eh
Thermal correction to Energy 0.264856 Eh
Thermal correction to Enthalpy 0.265800 Eh
Thermal correction to Gibbs Free Energy 0.203297 Eh
Sum of electronic and zero-point Energies -719.859737 Eh
Sum of electronic and thermal Energies -719.842951 Eh
Sum of electronic and thermal Enthalpies -719.842007 Eh
Sum of electronic and thermal Free Energies -719.904510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7967 0.3781 1.6775 5.0956

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1832 -94.3545 -79.3456 -2.8443 -1.9651 -5.4945

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