GENERAL INFO

Title: 000129146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67342
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 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: -812.602161803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5090 -6.5358 -2.7250 7.2401

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7464 -86.4485 -92.9375 4.1451 -15.7118 2.5933

JOB |

Energies

Energy Value Units
SCF Done: -812.602158450 Eh
Zero-point correction 0.194028 Eh
Thermal correction to Energy 0.209099 Eh
Thermal correction to Enthalpy 0.210044 Eh
Thermal correction to Gibbs Free Energy 0.150171 Eh
Sum of electronic and zero-point Energies -812.408131 Eh
Sum of electronic and thermal Energies -812.393059 Eh
Sum of electronic and thermal Enthalpies -812.392115 Eh
Sum of electronic and thermal Free Energies -812.451987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9114 -6.9727 0.3865 7.2402

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6552 -85.6896 -87.6147 1.9395 -16.3716 -2.8699

Report data Creative Commons License
This HTML file Creative Commons License