GENERAL INFO

Title: 000295884
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186688
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12N4O3
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: -831.993297909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8673 0.5695 0.2697 1.0721

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3776 -95.7857 -102.6567 -0.5240 4.2862 1.2753

JOB |

Energies

Energy Value Units
SCF Done: -831.993312347 Eh
Zero-point correction 0.223596 Eh
Thermal correction to Energy 0.238979 Eh
Thermal correction to Enthalpy 0.239924 Eh
Thermal correction to Gibbs Free Energy 0.179317 Eh
Sum of electronic and zero-point Energies -831.769716 Eh
Sum of electronic and thermal Energies -831.754333 Eh
Sum of electronic and thermal Enthalpies -831.753389 Eh
Sum of electronic and thermal Free Energies -831.813996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8587 -0.6186 -0.1737 1.0725

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6449 -95.5202 -103.1111 -0.2905 -4.0170 0.6809

Report data Creative Commons License
This HTML file Creative Commons License