GENERAL INFO

Title: 000147275
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87221
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: -512.193656526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1408 0.5365 0.7592 4.2439

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.4160 -72.0585 -67.0478 -10.3290 5.0971 -1.2658

JOB |

Energies

Energy Value Units
SCF Done: -512.193669827 Eh
Zero-point correction 0.179678 Eh
Thermal correction to Energy 0.190840 Eh
Thermal correction to Enthalpy 0.191784 Eh
Thermal correction to Gibbs Free Energy 0.142640 Eh
Sum of electronic and zero-point Energies -512.013992 Eh
Sum of electronic and thermal Energies -512.002830 Eh
Sum of electronic and thermal Enthalpies -512.001886 Eh
Sum of electronic and thermal Free Energies -512.051030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1370 -0.4253 0.8466 4.2441

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.7186 -71.6125 -67.6104 -10.8294 -3.3851 2.0123

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