GENERAL INFO

Title: 000103011
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83883
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 N 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -494.217507931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0165 -1.2366 -0.3031 5.1755

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8648 -47.7887 -53.1104 1.4849 0.1063 2.9116

JOB |

Energies

Energy Value Units
SCF Done: -494.217505424 Eh
Zero-point correction 0.170491 Eh
Thermal correction to Energy 0.181453 Eh
Thermal correction to Enthalpy 0.182398 Eh
Thermal correction to Gibbs Free Energy 0.133106 Eh
Sum of electronic and zero-point Energies -494.047015 Eh
Sum of electronic and thermal Energies -494.036052 Eh
Sum of electronic and thermal Enthalpies -494.035108 Eh
Sum of electronic and thermal Free Energies -494.084400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4842 1.2464 -0.7025 4.7069

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8834 -50.2061 -50.6391 1.3471 -0.7518 -3.9439

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