GENERAL INFO

Title: 000255531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156452
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11N5O3
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: -885.949437931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4854 -4.5197 -0.3391 4.7696

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2014 -106.3520 -107.8047 -0.6143 8.3523 2.1995

JOB |

Energies

Energy Value Units
SCF Done: -885.949387471 Eh
Zero-point correction 0.217810 Eh
Thermal correction to Energy 0.232198 Eh
Thermal correction to Enthalpy 0.233142 Eh
Thermal correction to Gibbs Free Energy 0.175118 Eh
Sum of electronic and zero-point Energies -885.731577 Eh
Sum of electronic and thermal Energies -885.717190 Eh
Sum of electronic and thermal Enthalpies -885.716245 Eh
Sum of electronic and thermal Free Energies -885.774269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3411 -4.4982 0.8444 4.7692

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7337 -105.2467 -107.4725 1.6237 9.3962 1.2746

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