GENERAL INFO

Title: 000065114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38661
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: -906.035236830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9556 -6.8251 -8.9313 11.4094

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6169 -93.2349 -99.0875 -14.8887 -2.6248 -2.7775

JOB |

Energies

Energy Value Units
SCF Done: -906.035190723 Eh
Zero-point correction 0.216611 Eh
Thermal correction to Energy 0.233357 Eh
Thermal correction to Enthalpy 0.234301 Eh
Thermal correction to Gibbs Free Energy 0.170766 Eh
Sum of electronic and zero-point Energies -905.818580 Eh
Sum of electronic and thermal Energies -905.801834 Eh
Sum of electronic and thermal Enthalpies -905.800890 Eh
Sum of electronic and thermal Free Energies -905.864424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0650 6.6740 -9.0200 11.4091

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2741 -95.6477 -98.8914 -15.1402 3.8339 2.5259

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