GENERAL INFO

Title: 000129042
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67385
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: -812.695859259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2427 3.0577 0.4659 3.3333

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0073 -94.3286 -89.9339 8.8682 -5.6993 -0.5389

JOB |

Energies

Energy Value Units
SCF Done: -812.695860689 Eh
Zero-point correction 0.191360 Eh
Thermal correction to Energy 0.208511 Eh
Thermal correction to Enthalpy 0.209456 Eh
Thermal correction to Gibbs Free Energy 0.143038 Eh
Sum of electronic and zero-point Energies -812.504501 Eh
Sum of electronic and thermal Energies -812.487349 Eh
Sum of electronic and thermal Enthalpies -812.486405 Eh
Sum of electronic and thermal Free Energies -812.552823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2519 3.0447 -0.5226 3.3333

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7945 -94.3195 -90.0837 -9.1047 -5.0257 -0.0251

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