GENERAL INFO

Title: 000171474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107966
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 N 4 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: -682.866794847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5382 1.7988 -0.8054 4.9477

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9676 -82.8678 -91.7993 2.5256 0.4862 -1.9022

JOB |

Energies

Energy Value Units
SCF Done: -682.866746318 Eh
Zero-point correction 0.234717 Eh
Thermal correction to Energy 0.249979 Eh
Thermal correction to Enthalpy 0.250923 Eh
Thermal correction to Gibbs Free Energy 0.192494 Eh
Sum of electronic and zero-point Energies -682.632029 Eh
Sum of electronic and thermal Energies -682.616768 Eh
Sum of electronic and thermal Enthalpies -682.615824 Eh
Sum of electronic and thermal Free Energies -682.674252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6797 1.4007 -0.7882 4.9480

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8404 -82.8300 -91.9380 -0.1533 0.7109 -1.8105

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