GENERAL INFO

Title: 000082746
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52089
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 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: -550.413559281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5676 0.5652 0.6285 1.0181

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0804 -80.2284 -65.3700 3.2509 4.1453 2.7846

JOB |

Energies

Energy Value Units
SCF Done: -550.413556984 Eh
Zero-point correction 0.198120 Eh
Thermal correction to Energy 0.210984 Eh
Thermal correction to Enthalpy 0.211929 Eh
Thermal correction to Gibbs Free Energy 0.157458 Eh
Sum of electronic and zero-point Energies -550.215437 Eh
Sum of electronic and thermal Energies -550.202573 Eh
Sum of electronic and thermal Enthalpies -550.201628 Eh
Sum of electronic and thermal Free Energies -550.256099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5710 -0.5522 -0.6368 1.0181

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9356 -80.3540 -65.3192 -3.2239 -4.1929 2.4430

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