GENERAL INFO

Title: 000268578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164302
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: -548.008890208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4713 1.1733 -1.7768 2.1808

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.1544 -68.4953 -68.3452 3.9765 -20.3514 -2.9393

JOB |

Energies

Energy Value Units
SCF Done: -548.008910786 Eh
Zero-point correction 0.151720 Eh
Thermal correction to Energy 0.164277 Eh
Thermal correction to Enthalpy 0.165221 Eh
Thermal correction to Gibbs Free Energy 0.110431 Eh
Sum of electronic and zero-point Energies -547.857191 Eh
Sum of electronic and thermal Energies -547.844634 Eh
Sum of electronic and thermal Enthalpies -547.843690 Eh
Sum of electronic and thermal Free Energies -547.898480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8680 -1.9611 -0.3965 2.1809

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.2556 -73.5021 -69.4846 11.8416 13.2544 -1.5728

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