GENERAL INFO

Title: 000281617
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191859
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18N4O6
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: -1289.19767191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0159 -2.9497 0.0083 2.9498

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8116 -143.2582 -168.3938 0.1613 8.7355 0.1051

JOB |

Energies

Energy Value Units
SCF Done: -1289.19766288 Eh
Zero-point correction 0.328430 Eh
Thermal correction to Energy 0.355361 Eh
Thermal correction to Enthalpy 0.356306 Eh
Thermal correction to Gibbs Free Energy 0.269916 Eh
Sum of electronic and zero-point Energies -1288.869233 Eh
Sum of electronic and thermal Energies -1288.842302 Eh
Sum of electronic and thermal Enthalpies -1288.841357 Eh
Sum of electronic and thermal Free Energies -1288.927747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0057 2.9500 0.0003 2.9500

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0417 -145.9696 -169.1621 -0.0023 -5.6142 0.0092

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