GENERAL INFO

Title: 000061582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44786
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 N 4 O 6
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: -1173.74641220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1321 -0.3462 -0.9400 1.5117

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.6115 -161.7873 -124.4962 -37.7184 -14.6058 -7.0285

JOB |

Energies

Energy Value Units
SCF Done: -1173.74632090 Eh
Zero-point correction 0.295300 Eh
Thermal correction to Energy 0.315272 Eh
Thermal correction to Enthalpy 0.316217 Eh
Thermal correction to Gibbs Free Energy 0.243908 Eh
Sum of electronic and zero-point Energies -1173.451021 Eh
Sum of electronic and thermal Energies -1173.431049 Eh
Sum of electronic and thermal Enthalpies -1173.430104 Eh
Sum of electronic and thermal Free Energies -1173.502413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1686 0.5504 -0.7863 1.5122

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.3177 -158.9660 -124.7115 -38.2262 12.9846 3.4754

Report data Creative Commons License
This HTML file Creative Commons License