GENERAL INFO

Title: 000289649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183227
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12N6O3
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: -903.243640050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.3384 2.6713 4.4836 16.2020

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2095 -91.4593 -106.0189 10.4964 5.5178 4.9180

JOB |

Energies

Energy Value Units
SCF Done: -903.243666842 Eh
Zero-point correction 0.227552 Eh
Thermal correction to Energy 0.244145 Eh
Thermal correction to Enthalpy 0.245089 Eh
Thermal correction to Gibbs Free Energy 0.182124 Eh
Sum of electronic and zero-point Energies -903.016115 Eh
Sum of electronic and thermal Energies -902.999522 Eh
Sum of electronic and thermal Enthalpies -902.998578 Eh
Sum of electronic and thermal Free Energies -903.061543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.3617 1.8061 -4.8217 16.2016

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5619 -92.6197 -105.1951 -11.2871 7.7074 -5.6598

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