GENERAL INFO

Title: 000276230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172613
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17N3O3
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: -856.257555500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8817 -1.4486 1.6139 4.4465

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2518 -100.2231 -108.4784 6.5599 -4.5520 -1.8708

JOB |

Energies

Energy Value Units
SCF Done: -856.257594601 Eh
Zero-point correction 0.281509 Eh
Thermal correction to Energy 0.300716 Eh
Thermal correction to Enthalpy 0.301660 Eh
Thermal correction to Gibbs Free Energy 0.232868 Eh
Sum of electronic and zero-point Energies -855.976085 Eh
Sum of electronic and thermal Energies -855.956879 Eh
Sum of electronic and thermal Enthalpies -855.955935 Eh
Sum of electronic and thermal Free Energies -856.024727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1255 1.4017 0.8879 4.4466

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9609 -98.0115 -108.3043 8.8342 3.6269 0.3309

Report data Creative Commons License
This HTML file Creative Commons License