GENERAL INFO

Title: 000092918
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59663
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 N 3 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: -929.308605358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6709 -7.2164 -3.1236 8.6781

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9740 -107.5071 -106.7190 -5.1013 6.8707 10.8165

JOB |

Energies

Energy Value Units
SCF Done: -929.308591753 Eh
Zero-point correction 0.258204 Eh
Thermal correction to Energy 0.275567 Eh
Thermal correction to Enthalpy 0.276512 Eh
Thermal correction to Gibbs Free Energy 0.213206 Eh
Sum of electronic and zero-point Energies -929.050388 Eh
Sum of electronic and thermal Energies -929.033024 Eh
Sum of electronic and thermal Enthalpies -929.032080 Eh
Sum of electronic and thermal Free Energies -929.095385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5621 6.6867 3.1292 8.6785

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9459 -110.4949 -106.0543 3.7687 -6.4460 10.3743

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