GENERAL INFO

Title: 000285476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179261
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16N4O3
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: -910.418837323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2395 -8.1325 -2.9701 8.9428

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0607 -90.6096 -111.1916 3.3880 -0.7382 3.3995

JOB |

Energies

Energy Value Units
SCF Done: -910.418840110 Eh
Zero-point correction 0.274891 Eh
Thermal correction to Energy 0.293558 Eh
Thermal correction to Enthalpy 0.294502 Eh
Thermal correction to Gibbs Free Energy 0.225560 Eh
Sum of electronic and zero-point Energies -910.143950 Eh
Sum of electronic and thermal Energies -910.125282 Eh
Sum of electronic and thermal Enthalpies -910.124338 Eh
Sum of electronic and thermal Free Energies -910.193280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7099 -8.0303 -2.8544 8.9430

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6515 -90.0875 -111.3365 4.8411 -0.6359 3.2148

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