GENERAL INFO

Title: 000104374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83111
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: -812.791923356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6513 0.4178 -1.7567 1.9196

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2236 -78.3374 -88.4319 4.1033 1.0064 -0.6198

JOB |

Energies

Energy Value Units
SCF Done: -812.791927931 Eh
Zero-point correction 0.195112 Eh
Thermal correction to Energy 0.209390 Eh
Thermal correction to Enthalpy 0.210334 Eh
Thermal correction to Gibbs Free Energy 0.152823 Eh
Sum of electronic and zero-point Energies -812.596816 Eh
Sum of electronic and thermal Energies -812.582538 Eh
Sum of electronic and thermal Enthalpies -812.581593 Eh
Sum of electronic and thermal Free Energies -812.639105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8103 0.0069 -1.7404 1.9198

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7778 -75.7403 -88.5447 -0.0829 -1.0836 -0.0046

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