GENERAL INFO

Title: 000116560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93521
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 13 N 3 O 3
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: -701.589009226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0989 -0.9143 -0.4272 7.1702

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9594 -85.9868 -76.9969 7.7930 0.9501 -0.7899

JOB |

Energies

Energy Value Units
SCF Done: -701.589009160 Eh
Zero-point correction 0.212395 Eh
Thermal correction to Energy 0.227095 Eh
Thermal correction to Enthalpy 0.228039 Eh
Thermal correction to Gibbs Free Energy 0.170988 Eh
Sum of electronic and zero-point Energies -701.376614 Eh
Sum of electronic and thermal Energies -701.361915 Eh
Sum of electronic and thermal Enthalpies -701.360970 Eh
Sum of electronic and thermal Free Energies -701.418021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1099 -0.9263 -0.0273 7.1701

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1658 -85.5435 -77.4267 -7.8305 -2.1814 -2.0916

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