GENERAL INFO

Title: 000101172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80969
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 N 4 O 4
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: -908.274056111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8409 -1.2487 -1.9009 6.2681

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2815 -110.9181 -101.0788 2.9273 -10.0875 -0.0946

JOB |

Energies

Energy Value Units
SCF Done: -908.274030621 Eh
Zero-point correction 0.246465 Eh
Thermal correction to Energy 0.263790 Eh
Thermal correction to Enthalpy 0.264734 Eh
Thermal correction to Gibbs Free Energy 0.200899 Eh
Sum of electronic and zero-point Energies -908.027566 Eh
Sum of electronic and thermal Energies -908.010241 Eh
Sum of electronic and thermal Enthalpies -908.009296 Eh
Sum of electronic and thermal Free Energies -908.073131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8230 -0.6280 2.2338 6.2683

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0318 -111.5427 -102.2454 -1.9997 -9.8682 -0.5803

Report data Creative Commons License
This HTML file Creative Commons License