GENERAL INFO

Title: 000217819
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131408
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: -718.764252983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7263 0.5663 -0.1694 6.7522

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5353 -92.5036 -90.9457 -7.5655 -1.5069 0.1265

JOB |

Energies

Energy Value Units
SCF Done: -718.764241299 Eh
Zero-point correction 0.211747 Eh
Thermal correction to Energy 0.226046 Eh
Thermal correction to Enthalpy 0.226990 Eh
Thermal correction to Gibbs Free Energy 0.170221 Eh
Sum of electronic and zero-point Energies -718.552494 Eh
Sum of electronic and thermal Energies -718.538195 Eh
Sum of electronic and thermal Enthalpies -718.537251 Eh
Sum of electronic and thermal Free Energies -718.594020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7230 -0.6269 0.0098 6.7522

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2402 -92.6081 -91.0018 -7.2075 -0.0280 0.0128

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