GENERAL INFO

Title: 000146453
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78671
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -719.110506991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1196 3.2274 0.0174 9.6738

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7919 -64.8062 -84.7310 -5.6653 -0.0682 -0.1095

JOB |

Energies

Energy Value Units
SCF Done: -719.110552120 Eh
Zero-point correction 0.224147 Eh
Thermal correction to Energy 0.238414 Eh
Thermal correction to Enthalpy 0.239359 Eh
Thermal correction to Gibbs Free Energy 0.183195 Eh
Sum of electronic and zero-point Energies -718.886406 Eh
Sum of electronic and thermal Energies -718.872138 Eh
Sum of electronic and thermal Enthalpies -718.871193 Eh
Sum of electronic and thermal Free Energies -718.927357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2822 2.3096 0.0014 9.5652

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2251 -65.8063 -84.7320 -4.2838 0.0044 0.0002

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