GENERAL INFO

Title: 000276772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174501
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13N5O
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: -698.856318346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3420 1.2141 1.7927 3.9821

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2285 -87.5924 -79.1666 -1.9503 6.8238 -5.1836

JOB |

Energies

Energy Value Units
SCF Done: -698.856297871 Eh
Zero-point correction 0.222426 Eh
Thermal correction to Energy 0.237330 Eh
Thermal correction to Enthalpy 0.238274 Eh
Thermal correction to Gibbs Free Energy 0.180716 Eh
Sum of electronic and zero-point Energies -698.633872 Eh
Sum of electronic and thermal Energies -698.618968 Eh
Sum of electronic and thermal Enthalpies -698.618024 Eh
Sum of electronic and thermal Free Energies -698.675582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3314 -0.5895 2.1003 3.9821

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1207 -77.6197 -89.8271 -6.3132 2.6861 -2.2797

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