GENERAL INFO

Title: 000135707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108415
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 N 4 O 3
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -910.629561287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2192 5.4488 1.4465 9.1596

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.0943 -109.6304 -108.9263 -1.2279 11.2861 -3.9483

JOB |

Energies

Energy Value Units
SCF Done: -910.629554630 Eh
Zero-point correction 0.283879 Eh
Thermal correction to Energy 0.303596 Eh
Thermal correction to Enthalpy 0.304540 Eh
Thermal correction to Gibbs Free Energy 0.233662 Eh
Sum of electronic and zero-point Energies -910.345676 Eh
Sum of electronic and thermal Energies -910.325959 Eh
Sum of electronic and thermal Enthalpies -910.325015 Eh
Sum of electronic and thermal Free Energies -910.395893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5782 4.8723 2.0264 10.0713

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.3746 -110.9903 -108.6368 5.1719 1.7235 -2.7009

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