GENERAL INFO

Title: 000287150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185064
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15N3O2
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: -779.941067163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1757 0.5087 -0.6623 4.2584

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2533 -90.7893 -106.1079 13.5429 8.3875 -9.1271

JOB |

Energies

Energy Value Units
SCF Done: -779.941073374 Eh
Zero-point correction 0.255335 Eh
Thermal correction to Energy 0.271952 Eh
Thermal correction to Enthalpy 0.272896 Eh
Thermal correction to Gibbs Free Energy 0.209812 Eh
Sum of electronic and zero-point Energies -779.685739 Eh
Sum of electronic and thermal Energies -779.669121 Eh
Sum of electronic and thermal Enthalpies -779.668177 Eh
Sum of electronic and thermal Free Energies -779.731261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0920 0.8944 -0.7647 4.2578

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5556 -88.9420 -105.6671 12.4729 8.5571 -9.1300

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