GENERAL INFO

Title: 000107643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84844
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 N 4 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: -945.298881503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2636 -6.0127 -2.7621 6.7364

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0759 -101.5994 -104.5846 0.8744 11.4384 8.7184

JOB |

Energies

Energy Value Units
SCF Done: -945.298887595 Eh
Zero-point correction 0.246913 Eh
Thermal correction to Energy 0.264340 Eh
Thermal correction to Enthalpy 0.265284 Eh
Thermal correction to Gibbs Free Energy 0.201135 Eh
Sum of electronic and zero-point Energies -945.051975 Eh
Sum of electronic and thermal Energies -945.034548 Eh
Sum of electronic and thermal Enthalpies -945.033604 Eh
Sum of electronic and thermal Free Energies -945.097752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6610 5.8456 2.9065 6.7363

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4226 -103.3455 -103.8695 0.0290 -10.8040 8.8946

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