GENERAL INFO

Title: 000263539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167645
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11N3O2
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: -663.471226920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1193 -0.7852 0.1244 2.2635

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8986 -80.0885 -85.6682 -18.8472 6.1942 -3.1342

JOB |

Energies

Energy Value Units
SCF Done: -663.471245441 Eh
Zero-point correction 0.196092 Eh
Thermal correction to Energy 0.209512 Eh
Thermal correction to Enthalpy 0.210457 Eh
Thermal correction to Gibbs Free Energy 0.154076 Eh
Sum of electronic and zero-point Energies -663.275154 Eh
Sum of electronic and thermal Energies -663.261733 Eh
Sum of electronic and thermal Enthalpies -663.260789 Eh
Sum of electronic and thermal Free Energies -663.317169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1591 0.6760 0.0629 2.2633

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0239 -76.7020 -86.9572 19.7774 0.2516 -0.0732

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