GENERAL INFO

Title: 000209366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122944
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 N 6 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: -1020.95115047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8176 -3.4700 -1.6588 8.7125

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7886 -120.0089 -126.1844 13.0521 2.9407 -1.0005

JOB |

Energies

Energy Value Units
SCF Done: -1020.95109552 Eh
Zero-point correction 0.309255 Eh
Thermal correction to Energy 0.331070 Eh
Thermal correction to Enthalpy 0.332015 Eh
Thermal correction to Gibbs Free Energy 0.257541 Eh
Sum of electronic and zero-point Energies -1020.641840 Eh
Sum of electronic and thermal Energies -1020.620025 Eh
Sum of electronic and thermal Enthalpies -1020.619081 Eh
Sum of electronic and thermal Free Energies -1020.693555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4204 -0.4751 2.1860 8.7125

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5780 -125.1943 -126.5319 -6.5268 5.8419 1.1831

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