GENERAL INFO

Title: 000151840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99171
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 N 3 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: -929.217489246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7353 -5.2120 4.5219 7.1150

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2557 -95.5586 -103.9415 10.4647 9.3155 -1.6429

JOB |

Energies

Energy Value Units
SCF Done: -929.217389948 Eh
Zero-point correction 0.256183 Eh
Thermal correction to Energy 0.274234 Eh
Thermal correction to Enthalpy 0.275178 Eh
Thermal correction to Gibbs Free Energy 0.209510 Eh
Sum of electronic and zero-point Energies -928.961207 Eh
Sum of electronic and thermal Energies -928.943156 Eh
Sum of electronic and thermal Enthalpies -928.942212 Eh
Sum of electronic and thermal Free Energies -929.007880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4058 4.6421 5.2062 7.1155

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3746 -98.0758 -104.2995 12.1195 -7.4558 1.9356

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