GENERAL INFO

Title: 000278803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174797
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13N3O6
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: -965.118427286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0935 -3.6360 5.5934 7.8271

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6987 -105.2482 -103.7091 -5.8685 11.5676 0.0716

JOB |

Energies

Energy Value Units
SCF Done: -965.118454690 Eh
Zero-point correction 0.231801 Eh
Thermal correction to Energy 0.249075 Eh
Thermal correction to Enthalpy 0.250019 Eh
Thermal correction to Gibbs Free Energy 0.186469 Eh
Sum of electronic and zero-point Energies -964.886654 Eh
Sum of electronic and thermal Energies -964.869379 Eh
Sum of electronic and thermal Enthalpies -964.868435 Eh
Sum of electronic and thermal Free Energies -964.931985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9647 -6.5244 1.7252 7.8270

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6574 -104.2268 -103.7869 -13.1229 4.5485 -1.5765

Report data Creative Commons License
This HTML file Creative Commons License