GENERAL INFO

Title: 000113204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87710
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 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: -417.577681922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7338 -1.2341 -1.0058 2.3539

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.5014 -57.2890 -55.8137 -3.1116 -0.7140 -2.5292

JOB |

Energies

Energy Value Units
SCF Done: -417.577689335 Eh
Zero-point correction 0.133631 Eh
Thermal correction to Energy 0.142131 Eh
Thermal correction to Enthalpy 0.143075 Eh
Thermal correction to Gibbs Free Energy 0.099521 Eh
Sum of electronic and zero-point Energies -417.444058 Eh
Sum of electronic and thermal Energies -417.435558 Eh
Sum of electronic and thermal Enthalpies -417.434614 Eh
Sum of electronic and thermal Free Energies -417.478168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6227 -1.7050 0.0224 2.3539

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.6535 -59.4454 -54.0142 -1.7600 -0.0596 0.0147

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