GENERAL INFO

Title: 000243956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147302
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10N4O2
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: -717.493676257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3027 4.2768 1.3312 12.1579

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6119 -89.0278 -70.2781 14.2852 10.5967 4.9243

JOB |

Energies

Energy Value Units
SCF Done: -717.493681271 Eh
Zero-point correction 0.189813 Eh
Thermal correction to Energy 0.203230 Eh
Thermal correction to Enthalpy 0.204174 Eh
Thermal correction to Gibbs Free Energy 0.148824 Eh
Sum of electronic and zero-point Energies -717.303868 Eh
Sum of electronic and thermal Energies -717.290452 Eh
Sum of electronic and thermal Enthalpies -717.289508 Eh
Sum of electronic and thermal Free Energies -717.344857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.8891 1.0123 2.3329 12.1581

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8055 -65.9914 -88.9474 -7.6227 -8.4632 -0.3998

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