GENERAL INFO

Title: 000242070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146313
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: -855.155147708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2497 -4.6039 -1.0407 4.7267

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2874 -104.1660 -108.0855 -3.9703 -20.1464 0.9085

JOB |

Energies

Energy Value Units
SCF Done: -855.155076206 Eh
Zero-point correction 0.262721 Eh
Thermal correction to Energy 0.279668 Eh
Thermal correction to Enthalpy 0.280612 Eh
Thermal correction to Gibbs Free Energy 0.216759 Eh
Sum of electronic and zero-point Energies -854.892355 Eh
Sum of electronic and thermal Energies -854.875409 Eh
Sum of electronic and thermal Enthalpies -854.874464 Eh
Sum of electronic and thermal Free Energies -854.938317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2948 -3.4719 3.1931 4.7262

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5405 -105.8761 -106.2869 -6.1278 -19.8927 -2.1783

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