GENERAL INFO

Title: 000299311
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188169
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17N3O4
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: -931.463606632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1803 1.2575 0.4070 1.7720

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3335 -121.7243 -109.3480 -1.8256 4.8542 -2.4684

JOB |

Energies

Energy Value Units
SCF Done: -931.463684251 Eh
Zero-point correction 0.289081 Eh
Thermal correction to Energy 0.307150 Eh
Thermal correction to Enthalpy 0.308094 Eh
Thermal correction to Gibbs Free Energy 0.240663 Eh
Sum of electronic and zero-point Energies -931.174604 Eh
Sum of electronic and thermal Energies -931.156535 Eh
Sum of electronic and thermal Enthalpies -931.155590 Eh
Sum of electronic and thermal Free Energies -931.223021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1454 1.1914 -0.6392 1.7720

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0349 -121.0392 -110.3803 2.2439 4.8608 4.4085

Report data Creative Commons License
This HTML file Creative Commons License