GENERAL INFO

Title: 000126628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65323
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 N 4 O 2
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: -718.625604034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8148 1.1501 -0.2199 3.0486

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8701 -88.0809 -90.3423 -27.8464 2.9899 1.4894

JOB |

Energies

Energy Value Units
SCF Done: -718.625562178 Eh
Zero-point correction 0.209278 Eh
Thermal correction to Energy 0.224251 Eh
Thermal correction to Enthalpy 0.225195 Eh
Thermal correction to Gibbs Free Energy 0.166056 Eh
Sum of electronic and zero-point Energies -718.416285 Eh
Sum of electronic and thermal Energies -718.401311 Eh
Sum of electronic and thermal Enthalpies -718.400367 Eh
Sum of electronic and thermal Free Energies -718.459506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8006 -1.0965 -0.4988 3.0487

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8821 -88.0082 -91.0285 -26.6596 -8.2404 -1.2708

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