GENERAL INFO

Title: 000146690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78504
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 N 4 O 5
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: -979.680162947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1723 -7.9655 -0.0127 8.5740

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5245 -115.6159 -107.5907 26.3789 0.0547 -0.0524

JOB |

Energies

Energy Value Units
SCF Done: -979.680163060 Eh
Zero-point correction 0.181904 Eh
Thermal correction to Energy 0.198458 Eh
Thermal correction to Enthalpy 0.199403 Eh
Thermal correction to Gibbs Free Energy 0.135010 Eh
Sum of electronic and zero-point Energies -979.498260 Eh
Sum of electronic and thermal Energies -979.481705 Eh
Sum of electronic and thermal Enthalpies -979.480760 Eh
Sum of electronic and thermal Free Energies -979.545153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2574 -7.9311 0.0006 8.5740

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2617 -114.4664 -107.5906 -26.2294 -0.0128 0.0015

Report data Creative Commons License
This HTML file Creative Commons License