GENERAL INFO

Title: 000217820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131407
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12N4O2
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: -718.765785974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4453 1.8475 0.3104 7.6773

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3913 -89.0100 -90.9699 -1.4036 0.8689 0.1448

JOB |

Energies

Energy Value Units
SCF Done: -718.765773360 Eh
Zero-point correction 0.211390 Eh
Thermal correction to Energy 0.225138 Eh
Thermal correction to Enthalpy 0.226082 Eh
Thermal correction to Gibbs Free Energy 0.170181 Eh
Sum of electronic and zero-point Energies -718.554383 Eh
Sum of electronic and thermal Energies -718.540636 Eh
Sum of electronic and thermal Enthalpies -718.539691 Eh
Sum of electronic and thermal Free Energies -718.595592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4327 1.9226 0.0276 7.6774

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0367 -89.1806 -91.0123 1.6872 -0.0789 0.0075

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