GENERAL INFO

Title: 000253373
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158241
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H9N5O5
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: -920.926742513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3051 1.4418 -0.7834 1.6690

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6272 -113.6857 -96.6486 -6.2834 -1.7632 -1.4618

JOB |

Energies

Energy Value Units
SCF Done: -920.926745536 Eh
Zero-point correction 0.184710 Eh
Thermal correction to Energy 0.200277 Eh
Thermal correction to Enthalpy 0.201221 Eh
Thermal correction to Gibbs Free Energy 0.140758 Eh
Sum of electronic and zero-point Energies -920.742035 Eh
Sum of electronic and thermal Energies -920.726468 Eh
Sum of electronic and thermal Enthalpies -920.725524 Eh
Sum of electronic and thermal Free Energies -920.785987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3382 -1.3960 -0.8501 1.6691

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3536 -114.1888 -96.5197 -6.4744 1.2278 0.5569

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