GENERAL INFO

Title: 000135776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68699
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: -794.981573472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4933 0.4007 4.3395 7.0120

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1455 -96.1715 -95.9690 8.5710 9.1748 3.1440

JOB |

Energies

Energy Value Units
SCF Done: -794.981531398 Eh
Zero-point correction 0.238287 Eh
Thermal correction to Energy 0.253879 Eh
Thermal correction to Enthalpy 0.254823 Eh
Thermal correction to Gibbs Free Energy 0.193700 Eh
Sum of electronic and zero-point Energies -794.743244 Eh
Sum of electronic and thermal Energies -794.727653 Eh
Sum of electronic and thermal Enthalpies -794.726708 Eh
Sum of electronic and thermal Free Energies -794.787832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5369 1.3851 -4.0731 7.0119

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7733 -98.8770 -94.9023 -6.0732 -11.3550 1.2686

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