GENERAL INFO

Title: 000292549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181060
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15N3O4
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: -930.104676777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8582 -3.8297 -3.8001 9.5320

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0101 -113.5617 -113.0315 -5.4122 -1.0563 -3.1452

JOB |

Energies

Energy Value Units
SCF Done: -930.104580827 Eh
Zero-point correction 0.265037 Eh
Thermal correction to Energy 0.282248 Eh
Thermal correction to Enthalpy 0.283192 Eh
Thermal correction to Gibbs Free Energy 0.219466 Eh
Sum of electronic and zero-point Energies -929.839544 Eh
Sum of electronic and thermal Energies -929.822333 Eh
Sum of electronic and thermal Enthalpies -929.821388 Eh
Sum of electronic and thermal Free Energies -929.885114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8533 -5.2903 1.0976 9.5324

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8538 -115.0972 -111.2205 -3.3607 3.6913 2.4059

Report data Creative Commons License
This HTML file Creative Commons License