GENERAL INFO

Title: 000299872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187738
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16N6O2
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: -868.478465969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6886 0.1092 2.6322 4.5328

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8814 -110.9898 -109.0142 10.9918 -5.3106 -1.4904

JOB |

Energies

Energy Value Units
SCF Done: -868.478457400 Eh
Zero-point correction 0.271498 Eh
Thermal correction to Energy 0.289444 Eh
Thermal correction to Enthalpy 0.290388 Eh
Thermal correction to Gibbs Free Energy 0.224231 Eh
Sum of electronic and zero-point Energies -868.206959 Eh
Sum of electronic and thermal Energies -868.189014 Eh
Sum of electronic and thermal Enthalpies -868.188070 Eh
Sum of electronic and thermal Free Energies -868.254226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6821 0.2750 2.6287 4.5325

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1000 -110.9674 -108.6464 11.0700 -5.6497 -1.4078

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