GENERAL INFO

Title: 000104678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87038
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 N 4 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: -795.023674999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3204 1.3407 1.2523 8.5202

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3178 -92.8917 -92.9345 -16.4642 3.1096 3.9638

JOB |

Energies

Energy Value Units
SCF Done: -795.023667640 Eh
Zero-point correction 0.236035 Eh
Thermal correction to Energy 0.252486 Eh
Thermal correction to Enthalpy 0.253430 Eh
Thermal correction to Gibbs Free Energy 0.192150 Eh
Sum of electronic and zero-point Energies -794.787633 Eh
Sum of electronic and thermal Energies -794.771182 Eh
Sum of electronic and thermal Enthalpies -794.770238 Eh
Sum of electronic and thermal Free Energies -794.831518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3516 -0.7527 -1.5086 8.5201

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9477 -95.2149 -93.2858 17.7781 -3.6807 4.8394

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