GENERAL INFO

Title: 000247615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149848
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9N5O2
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: -771.615321104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8867 1.3424 -0.0046 1.6088

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9645 -92.6976 -90.3076 6.4818 -0.0222 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -771.615338942 Eh
Zero-point correction 0.181570 Eh
Thermal correction to Energy 0.195926 Eh
Thermal correction to Enthalpy 0.196870 Eh
Thermal correction to Gibbs Free Energy 0.140205 Eh
Sum of electronic and zero-point Energies -771.433768 Eh
Sum of electronic and thermal Energies -771.419413 Eh
Sum of electronic and thermal Enthalpies -771.418469 Eh
Sum of electronic and thermal Free Energies -771.475134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8302 -1.3781 -0.0049 1.6089

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5661 -93.3677 -90.3077 7.5602 0.0269 -0.0032

Report data Creative Commons License
This HTML file Creative Commons License