GENERAL INFO

Title: 000279241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175528
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H12N4O2
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: -642.622232379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8597 1.3817 -0.5159 5.0786

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1446 -82.5909 -77.7079 -5.0036 -0.4627 -4.7725

JOB |

Energies

Energy Value Units
SCF Done: -642.622195316 Eh
Zero-point correction 0.203108 Eh
Thermal correction to Energy 0.214774 Eh
Thermal correction to Enthalpy 0.215718 Eh
Thermal correction to Gibbs Free Energy 0.165966 Eh
Sum of electronic and zero-point Energies -642.419088 Eh
Sum of electronic and thermal Energies -642.407422 Eh
Sum of electronic and thermal Enthalpies -642.406477 Eh
Sum of electronic and thermal Free Energies -642.456229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8872 -1.2988 -0.4712 5.0788

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8021 -82.5949 -77.9217 -4.7935 0.4617 4.8885

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