GENERAL INFO

Title: 000251928
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154654
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12N6O4
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: -978.316562369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0079 -0.7759 -1.2445 3.3464

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6469 -103.1135 -118.5697 5.3969 11.1641 -3.5607

JOB |

Energies

Energy Value Units
SCF Done: -978.316520064 Eh
Zero-point correction 0.230713 Eh
Thermal correction to Energy 0.247526 Eh
Thermal correction to Enthalpy 0.248471 Eh
Thermal correction to Gibbs Free Energy 0.185647 Eh
Sum of electronic and zero-point Energies -978.085807 Eh
Sum of electronic and thermal Energies -978.068994 Eh
Sum of electronic and thermal Enthalpies -978.068050 Eh
Sum of electronic and thermal Free Energies -978.130873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1025 1.2526 0.0302 3.3460

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9656 -119.2954 -104.0551 -11.1337 -0.7599 -5.1027

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