GENERAL INFO

Title: 000089685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57888
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 N 3 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: -512.136025939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3971 4.1871 -0.1167 4.8261

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.3356 -72.0638 -67.1355 -1.1137 0.6561 -0.5415

JOB |

Energies

Energy Value Units
SCF Done: -512.136022041 Eh
Zero-point correction 0.177964 Eh
Thermal correction to Energy 0.188683 Eh
Thermal correction to Enthalpy 0.189627 Eh
Thermal correction to Gibbs Free Energy 0.141653 Eh
Sum of electronic and zero-point Energies -511.958058 Eh
Sum of electronic and thermal Energies -511.947339 Eh
Sum of electronic and thermal Enthalpies -511.946395 Eh
Sum of electronic and thermal Free Energies -511.994369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5320 -4.0785 0.4954 4.8260

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.0878 -71.6151 -67.4246 -0.5857 -0.5054 1.3094

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