GENERAL INFO

Title: 000097566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62950
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 13 N 3 O 2
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: -626.501437612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4555 -0.0932 -0.2232 2.4674

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7652 -88.9468 -74.2654 8.4381 -0.5808 1.1463

JOB |

Energies

Energy Value Units
SCF Done: -626.501482842 Eh
Zero-point correction 0.210689 Eh
Thermal correction to Energy 0.223743 Eh
Thermal correction to Enthalpy 0.224687 Eh
Thermal correction to Gibbs Free Energy 0.170075 Eh
Sum of electronic and zero-point Energies -626.290793 Eh
Sum of electronic and thermal Energies -626.277740 Eh
Sum of electronic and thermal Enthalpies -626.276796 Eh
Sum of electronic and thermal Free Energies -626.331408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4555 -0.1467 0.1932 2.4674

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3312 -89.0488 -74.4737 -8.0905 -0.9152 -2.0615

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