GENERAL INFO

Title: 000191462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115142
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 13 N 3 O 3
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: -701.738003629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4151 -2.8182 -3.8981 4.8280

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2723 -96.0234 -86.8718 16.2065 -1.5057 -0.6016

JOB |

Energies

Energy Value Units
SCF Done: -701.737991779 Eh
Zero-point correction 0.218254 Eh
Thermal correction to Energy 0.231635 Eh
Thermal correction to Enthalpy 0.232580 Eh
Thermal correction to Gibbs Free Energy 0.175739 Eh
Sum of electronic and zero-point Energies -701.519738 Eh
Sum of electronic and thermal Energies -701.506356 Eh
Sum of electronic and thermal Enthalpies -701.505412 Eh
Sum of electronic and thermal Free Energies -701.562253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4597 -2.8802 -3.8475 4.8281

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3502 -96.0217 -86.8618 16.3606 -1.4783 -0.3214

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