GENERAL INFO

Title: 000065031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38725
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 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: -890.023767251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4789 -1.2042 0.6814 10.5699

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7656 -91.9900 -96.9501 -11.9147 -7.6549 8.4009

JOB |

Energies

Energy Value Units
SCF Done: -890.023796357 Eh
Zero-point correction 0.230755 Eh
Thermal correction to Energy 0.246591 Eh
Thermal correction to Enthalpy 0.247535 Eh
Thermal correction to Gibbs Free Energy 0.187775 Eh
Sum of electronic and zero-point Energies -889.793041 Eh
Sum of electronic and thermal Energies -889.777205 Eh
Sum of electronic and thermal Enthalpies -889.776261 Eh
Sum of electronic and thermal Free Energies -889.836021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.4936 0.8878 -0.9073 10.5701

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1590 -89.5952 -96.3902 1.3054 -4.6796 -9.8736

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