GENERAL INFO

Title: 000268863
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164099
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14N4O5
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: -945.342789290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1620 -0.3795 0.1720 7.1741

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6893 -114.6837 -106.7184 -13.0825 13.4144 -3.4333

JOB |

Energies

Energy Value Units
SCF Done: -945.342726308 Eh
Zero-point correction 0.248717 Eh
Thermal correction to Energy 0.265603 Eh
Thermal correction to Enthalpy 0.266547 Eh
Thermal correction to Gibbs Free Energy 0.204616 Eh
Sum of electronic and zero-point Energies -945.094010 Eh
Sum of electronic and thermal Energies -945.077124 Eh
Sum of electronic and thermal Enthalpies -945.076180 Eh
Sum of electronic and thermal Free Energies -945.138110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1167 -0.1811 -0.8817 7.1734

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6649 -109.2147 -112.1221 18.6636 3.3394 3.1586

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