GENERAL INFO

Title: 000015405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12458
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 N 2 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: -418.798368219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9624 0.9856 -0.0020 4.0831

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0603 -50.8588 -50.4549 -2.4689 -0.0099 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -418.798355790 Eh
Zero-point correction 0.160667 Eh
Thermal correction to Energy 0.167958 Eh
Thermal correction to Enthalpy 0.168902 Eh
Thermal correction to Gibbs Free Energy 0.129122 Eh
Sum of electronic and zero-point Energies -418.637689 Eh
Sum of electronic and thermal Energies -418.630398 Eh
Sum of electronic and thermal Enthalpies -418.629454 Eh
Sum of electronic and thermal Free Energies -418.669234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0222 0.7019 0.0029 4.0830

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9246 -51.2936 -50.4550 -3.3847 -0.0147 -0.0033

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