GENERAL INFO

Title: 000269256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163756
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11N3O3
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: -776.522966400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7424 3.5328 1.0469 6.0056

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5141 -95.1841 -91.1540 -3.0516 -10.3394 -8.6143

JOB |

Energies

Energy Value Units
SCF Done: -776.522948389 Eh
Zero-point correction 0.204923 Eh
Thermal correction to Energy 0.219016 Eh
Thermal correction to Enthalpy 0.219961 Eh
Thermal correction to Gibbs Free Energy 0.162730 Eh
Sum of electronic and zero-point Energies -776.318025 Eh
Sum of electronic and thermal Energies -776.303932 Eh
Sum of electronic and thermal Enthalpies -776.302988 Eh
Sum of electronic and thermal Free Energies -776.360218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9629 2.1345 -2.6242 6.0061

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2498 -87.0225 -99.4641 1.3033 -9.0247 7.7277

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