GENERAL INFO

Title: 000253166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158509
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: -831.903812684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.4262 2.0237 -2.6021 11.8922

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6983 -92.9674 -103.3994 -4.3178 19.8873 -0.5183

JOB |

Energies

Energy Value Units
SCF Done: -831.903828332 Eh
Zero-point correction 0.220822 Eh
Thermal correction to Energy 0.236729 Eh
Thermal correction to Enthalpy 0.237674 Eh
Thermal correction to Gibbs Free Energy 0.173540 Eh
Sum of electronic and zero-point Energies -831.683006 Eh
Sum of electronic and thermal Energies -831.667099 Eh
Sum of electronic and thermal Enthalpies -831.666155 Eh
Sum of electronic and thermal Free Energies -831.730289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.4494 1.6360 -2.7681 11.8923

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.5527 -93.2123 -103.1643 -2.4713 20.6901 -1.6273

Report data Creative Commons License
This HTML file Creative Commons License