GENERAL INFO

Title: 000289641
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183235
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15N3O5
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: -1005.48045721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1122 -5.1057 -0.4719 7.9781

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8265 -103.2228 -125.6178 -0.6374 -6.1047 2.3130

JOB |

Energies

Energy Value Units
SCF Done: -1005.48049931 Eh
Zero-point correction 0.270781 Eh
Thermal correction to Energy 0.289783 Eh
Thermal correction to Enthalpy 0.290727 Eh
Thermal correction to Gibbs Free Energy 0.220326 Eh
Sum of electronic and zero-point Energies -1005.209718 Eh
Sum of electronic and thermal Energies -1005.190717 Eh
Sum of electronic and thermal Enthalpies -1005.189772 Eh
Sum of electronic and thermal Free Energies -1005.260173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6095 -4.1589 1.6320 7.9778

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3932 -106.2350 -123.1849 -3.6061 -5.5982 -7.7061

Report data Creative Commons License
This HTML file Creative Commons License