GENERAL INFO

Title: 000255552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156434
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H9N3O2
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: -548.084343055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6246 4.2670 0.1243 5.6000

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3812 -61.5497 -65.7284 3.9193 -0.8591 2.1921

JOB |

Energies

Energy Value Units
SCF Done: -548.084346378 Eh
Zero-point correction 0.156422 Eh
Thermal correction to Energy 0.166876 Eh
Thermal correction to Enthalpy 0.167820 Eh
Thermal correction to Gibbs Free Energy 0.120665 Eh
Sum of electronic and zero-point Energies -547.927924 Eh
Sum of electronic and thermal Energies -547.917470 Eh
Sum of electronic and thermal Enthalpies -547.916526 Eh
Sum of electronic and thermal Free Energies -547.963681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5938 -4.2245 0.7742 5.6001

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9738 -60.7558 -66.5088 -3.2734 1.4235 1.3317

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