GENERAL INFO

Title: 000027821
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18271
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: -418.692233135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3141 4.0300 -1.2371 4.4156

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7550 -64.3926 -50.0520 1.4491 -0.2687 0.9916

JOB |

Energies

Energy Value Units
SCF Done: -418.692233065 Eh
Zero-point correction 0.152071 Eh
Thermal correction to Energy 0.162412 Eh
Thermal correction to Enthalpy 0.163357 Eh
Thermal correction to Gibbs Free Energy 0.114957 Eh
Sum of electronic and zero-point Energies -418.540162 Eh
Sum of electronic and thermal Energies -418.529821 Eh
Sum of electronic and thermal Enthalpies -418.528876 Eh
Sum of electronic and thermal Free Energies -418.577276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0402 -4.2255 0.7501 4.4158

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6920 -64.7102 -49.9905 -0.6967 0.1169 -0.6353

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