GENERAL INFO

Title: 000281811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191677
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: -903.151242932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0335 -5.7421 -0.9107 6.5577

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6341 -114.5379 -98.3439 9.6128 -10.0244 5.4130

JOB |

Energies

Energy Value Units
SCF Done: -903.151216159 Eh
Zero-point correction 0.226188 Eh
Thermal correction to Energy 0.241950 Eh
Thermal correction to Enthalpy 0.242894 Eh
Thermal correction to Gibbs Free Energy 0.182230 Eh
Sum of electronic and zero-point Energies -902.925029 Eh
Sum of electronic and thermal Energies -902.909266 Eh
Sum of electronic and thermal Enthalpies -902.908322 Eh
Sum of electronic and thermal Free Energies -902.968986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2088 5.6003 1.1609 6.5580

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7924 -114.1507 -98.5267 -11.3853 9.1894 4.1836

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