GENERAL INFO

Title: 000213752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128346
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10N4O
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: -642.396388327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0057 2.2329 0.1942 3.7494

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5591 -72.6068 -86.4143 2.2991 3.1342 -0.1404

JOB |

Energies

Energy Value Units
SCF Done: -642.396347159 Eh
Zero-point correction 0.186663 Eh
Thermal correction to Energy 0.198698 Eh
Thermal correction to Enthalpy 0.199642 Eh
Thermal correction to Gibbs Free Energy 0.149120 Eh
Sum of electronic and zero-point Energies -642.209684 Eh
Sum of electronic and thermal Energies -642.197649 Eh
Sum of electronic and thermal Enthalpies -642.196705 Eh
Sum of electronic and thermal Free Energies -642.247228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2058 -1.9450 0.0037 3.7497

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6484 -73.3971 -86.7422 -0.3756 -0.0258 0.0048

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