GENERAL INFO

Title: 000021230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14462
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 N 5 O 1
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: -621.527406517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1098 0.7233 -0.8016 1.5483

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5089 -57.4483 -79.8849 -5.7658 -0.4961 -1.8401

JOB |

Energies

Energy Value Units
SCF Done: -621.527418605 Eh
Zero-point correction 0.188118 Eh
Thermal correction to Energy 0.201358 Eh
Thermal correction to Enthalpy 0.202303 Eh
Thermal correction to Gibbs Free Energy 0.146692 Eh
Sum of electronic and zero-point Energies -621.339301 Eh
Sum of electronic and thermal Energies -621.326060 Eh
Sum of electronic and thermal Enthalpies -621.325116 Eh
Sum of electronic and thermal Free Energies -621.380727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1063 -0.8256 0.7018 1.5485

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4559 -56.7710 -79.6240 5.4653 1.5827 -0.1270

Report data Creative Commons License
This HTML file Creative Commons License