GENERAL INFO

Title: 000047553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31249
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 N 3 O 2
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: -625.301378786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2220 0.3591 -0.5991 4.2794

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5510 -83.8792 -74.2291 9.6664 -0.5852 0.3363

JOB |

Energies

Energy Value Units
SCF Done: -625.301382441 Eh
Zero-point correction 0.188322 Eh
Thermal correction to Energy 0.200416 Eh
Thermal correction to Enthalpy 0.201360 Eh
Thermal correction to Gibbs Free Energy 0.149022 Eh
Sum of electronic and zero-point Energies -625.113060 Eh
Sum of electronic and thermal Energies -625.100967 Eh
Sum of electronic and thermal Enthalpies -625.100022 Eh
Sum of electronic and thermal Free Energies -625.152360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2048 0.5257 0.5964 4.2793

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2474 -84.5211 -74.3649 -9.2545 -0.6999 -0.0173

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