GENERAL INFO

Title: 000149062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84328
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 N 4 O 1
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: -643.440284268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2918 0.3225 -0.0539 0.4383

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9867 -71.8438 -82.8284 -5.5082 -3.2282 6.4349

JOB |

Energies

Energy Value Units
SCF Done: -643.440318857 Eh
Zero-point correction 0.204458 Eh
Thermal correction to Energy 0.217844 Eh
Thermal correction to Enthalpy 0.218788 Eh
Thermal correction to Gibbs Free Energy 0.163900 Eh
Sum of electronic and zero-point Energies -643.235861 Eh
Sum of electronic and thermal Energies -643.222475 Eh
Sum of electronic and thermal Enthalpies -643.221531 Eh
Sum of electronic and thermal Free Energies -643.276419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0355 -0.4293 0.0821 0.4385

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1717 -76.1902 -84.4004 1.0625 4.4677 2.4329

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