GENERAL INFO

Title: 000009444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6065
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 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: -906.085882452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6802 -4.9147 -3.1044 6.0510

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7515 -101.8807 -99.7091 -2.4343 7.1521 10.9655

JOB |

Energies

Energy Value Units
SCF Done: -906.085874777 Eh
Zero-point correction 0.219309 Eh
Thermal correction to Energy 0.234832 Eh
Thermal correction to Enthalpy 0.235776 Eh
Thermal correction to Gibbs Free Energy 0.176402 Eh
Sum of electronic and zero-point Energies -905.866566 Eh
Sum of electronic and thermal Energies -905.851043 Eh
Sum of electronic and thermal Enthalpies -905.850099 Eh
Sum of electronic and thermal Free Energies -905.909472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2738 4.5832 3.2310 6.0510

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4800 -103.9112 -98.4537 1.9713 -6.2783 10.9346

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