GENERAL INFO

Title: 000193428
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116015
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -982.174906408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0766 4.5120 -4.3217 6.2483

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9593 -116.4630 -108.5976 35.5523 6.2897 8.4798

JOB |

Energies

Energy Value Units
SCF Done: -982.174840041 Eh
Zero-point correction 0.230683 Eh
Thermal correction to Energy 0.247181 Eh
Thermal correction to Enthalpy 0.248125 Eh
Thermal correction to Gibbs Free Energy 0.185165 Eh
Sum of electronic and zero-point Energies -981.944157 Eh
Sum of electronic and thermal Energies -981.927659 Eh
Sum of electronic and thermal Enthalpies -981.926715 Eh
Sum of electronic and thermal Free Energies -981.989675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1387 -4.9491 3.8119 6.2485

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1292 -120.7251 -107.2429 -35.3157 -10.1572 5.1586

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