GENERAL INFO

Title: 000165271
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103881
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 N 3 O 1
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: -474.086561380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6642 3.8059 -0.7013 6.8600

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8397 -53.1186 -60.0351 -3.5702 -5.3360 -3.2822

JOB |

Energies

Energy Value Units
SCF Done: -474.086544718 Eh
Zero-point correction 0.174470 Eh
Thermal correction to Energy 0.184565 Eh
Thermal correction to Enthalpy 0.185509 Eh
Thermal correction to Gibbs Free Energy 0.139142 Eh
Sum of electronic and zero-point Energies -473.912074 Eh
Sum of electronic and thermal Energies -473.901979 Eh
Sum of electronic and thermal Enthalpies -473.901035 Eh
Sum of electronic and thermal Free Energies -473.947402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7314 3.7018 0.7133 6.8601

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6923 -52.1871 -60.5098 -1.8950 -5.7296 -0.9385

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