GENERAL INFO

Title: 000119019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89314
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 N 5 O 3
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: -771.857671922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4243 -10.0945 0.1207 10.1952

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9584 -82.1120 -92.3878 21.6815 -4.9600 2.7740

JOB |

Energies

Energy Value Units
SCF Done: -771.857676698 Eh
Zero-point correction 0.196026 Eh
Thermal correction to Energy 0.211468 Eh
Thermal correction to Enthalpy 0.212412 Eh
Thermal correction to Gibbs Free Energy 0.153427 Eh
Sum of electronic and zero-point Energies -771.661651 Eh
Sum of electronic and thermal Energies -771.646209 Eh
Sum of electronic and thermal Enthalpies -771.645265 Eh
Sum of electronic and thermal Free Energies -771.704250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1659 -10.1252 0.2476 10.1952

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7372 -84.4255 -92.7587 22.1117 -4.3492 3.4505

Report data Creative Commons License
This HTML file Creative Commons License