GENERAL INFO

Title: 000055262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37191
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 N 5 O 4
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: -923.031137846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5617 1.2471 -3.9003 4.8301

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1315 -117.9092 -102.7552 3.0006 -7.6324 -2.1456

JOB |

Energies

Energy Value Units
SCF Done: -923.031118493 Eh
Zero-point correction 0.213234 Eh
Thermal correction to Energy 0.229661 Eh
Thermal correction to Enthalpy 0.230606 Eh
Thermal correction to Gibbs Free Energy 0.166779 Eh
Sum of electronic and zero-point Energies -922.817885 Eh
Sum of electronic and thermal Energies -922.801457 Eh
Sum of electronic and thermal Enthalpies -922.800513 Eh
Sum of electronic and thermal Free Energies -922.864340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6227 1.3693 3.8178 4.8300

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8208 -117.9420 -102.7576 -3.8300 -7.8705 2.6069

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