GENERAL INFO

Title: 000222704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132442
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11N3O2
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: -701.519942838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3318 -1.4027 0.7550 4.6154

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6128 -95.2572 -86.3795 -9.6729 0.4997 -2.9140

JOB |

Energies

Energy Value Units
SCF Done: -701.519937345 Eh
Zero-point correction 0.201568 Eh
Thermal correction to Energy 0.214746 Eh
Thermal correction to Enthalpy 0.215691 Eh
Thermal correction to Gibbs Free Energy 0.161545 Eh
Sum of electronic and zero-point Energies -701.318369 Eh
Sum of electronic and thermal Energies -701.305191 Eh
Sum of electronic and thermal Enthalpies -701.304247 Eh
Sum of electronic and thermal Free Energies -701.358392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3649 1.1391 0.9757 4.6154

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1451 -96.4719 -85.3160 -8.8157 -4.1015 -0.3171

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