GENERAL INFO

Title: 000290523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182566
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H9N5O3
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: -732.574461883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5702 7.8669 0.0037 8.6391

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1852 -83.6210 -81.3382 -2.2656 0.0008 -0.0019

JOB |

Energies

Energy Value Units
SCF Done: -732.574461509 Eh
Zero-point correction 0.168966 Eh
Thermal correction to Energy 0.181407 Eh
Thermal correction to Enthalpy 0.182351 Eh
Thermal correction to Gibbs Free Energy 0.128120 Eh
Sum of electronic and zero-point Energies -732.405496 Eh
Sum of electronic and thermal Energies -732.393055 Eh
Sum of electronic and thermal Enthalpies -732.392111 Eh
Sum of electronic and thermal Free Energies -732.446341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6119 -7.8478 -0.0009 8.6391

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4310 -84.1185 -81.3382 -0.7322 -0.0013 -0.0010

Report data Creative Commons License
This HTML file Creative Commons License