GENERAL INFO

Title: 000047751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31014
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 N 4 O 5
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: -906.078455974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9434 -4.0830 0.3677 4.2067

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9172 -98.1895 -102.6633 -6.8819 1.8429 12.2246

JOB |

Energies

Energy Value Units
SCF Done: -906.078458630 Eh
Zero-point correction 0.219234 Eh
Thermal correction to Energy 0.234883 Eh
Thermal correction to Enthalpy 0.235827 Eh
Thermal correction to Gibbs Free Energy 0.176743 Eh
Sum of electronic and zero-point Energies -905.859225 Eh
Sum of electronic and thermal Energies -905.843576 Eh
Sum of electronic and thermal Enthalpies -905.842631 Eh
Sum of electronic and thermal Free Energies -905.901716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7565 3.7728 0.6122 4.2064

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7784 -107.5690 -96.2617 5.6501 1.2790 10.2136

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