GENERAL INFO

Title: 000054031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35010
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 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: -665.796972369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3720 -2.6508 -0.3978 5.1283

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7065 -81.6290 -84.5717 5.5595 2.2232 1.1381

JOB |

Energies

Energy Value Units
SCF Done: -665.796958928 Eh
Zero-point correction 0.236730 Eh
Thermal correction to Energy 0.252910 Eh
Thermal correction to Enthalpy 0.253855 Eh
Thermal correction to Gibbs Free Energy 0.190589 Eh
Sum of electronic and zero-point Energies -665.560229 Eh
Sum of electronic and thermal Energies -665.544048 Eh
Sum of electronic and thermal Enthalpies -665.543104 Eh
Sum of electronic and thermal Free Energies -665.606370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2235 2.9083 -0.0782 5.1286

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3245 -80.6064 -84.8041 6.0359 -1.5010 -0.8677

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