GENERAL INFO

Title: 000218181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129646
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15N3O3
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: -855.127605324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2836 -0.3033 0.0611 2.3045

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5242 -105.1238 -108.9498 -10.5325 -3.2392 -5.4380

JOB |

Energies

Energy Value Units
SCF Done: -855.127586308 Eh
Zero-point correction 0.260105 Eh
Thermal correction to Energy 0.277920 Eh
Thermal correction to Enthalpy 0.278865 Eh
Thermal correction to Gibbs Free Energy 0.213466 Eh
Sum of electronic and zero-point Energies -854.867481 Eh
Sum of electronic and thermal Energies -854.849666 Eh
Sum of electronic and thermal Enthalpies -854.848722 Eh
Sum of electronic and thermal Free Energies -854.914120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2882 -0.2638 -0.0677 2.3043

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5420 -106.7817 -107.4948 10.6146 -2.3096 5.6208

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