GENERAL INFO

Title: 000146842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78413
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 13 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: -437.150116635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9541 -1.2837 -2.2980 4.7502

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5464 -56.5849 -55.1323 7.5698 7.8494 -0.7988

JOB |

Energies

Energy Value Units
SCF Done: -437.150146721 Eh
Zero-point correction 0.186592 Eh
Thermal correction to Energy 0.198092 Eh
Thermal correction to Enthalpy 0.199036 Eh
Thermal correction to Gibbs Free Energy 0.148229 Eh
Sum of electronic and zero-point Energies -436.963554 Eh
Sum of electronic and thermal Energies -436.952055 Eh
Sum of electronic and thermal Enthalpies -436.951110 Eh
Sum of electronic and thermal Free Energies -437.001918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0262 2.3867 0.8121 4.7504

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3865 -54.2384 -56.8698 8.3080 6.5671 -1.5756

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