GENERAL INFO

Title: 000186930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112089
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 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: -968.532477564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8971 -4.9240 -0.6259 8.4975

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3282 -118.9038 -117.2091 7.9510 -13.9547 1.5439

JOB |

Energies

Energy Value Units
SCF Done: -968.532491288 Eh
Zero-point correction 0.287229 Eh
Thermal correction to Energy 0.305763 Eh
Thermal correction to Enthalpy 0.306707 Eh
Thermal correction to Gibbs Free Energy 0.239110 Eh
Sum of electronic and zero-point Energies -968.245262 Eh
Sum of electronic and thermal Energies -968.226728 Eh
Sum of electronic and thermal Enthalpies -968.225784 Eh
Sum of electronic and thermal Free Energies -968.293381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2045 4.3419 -1.2014 8.4971

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6484 -117.9570 -116.9987 10.0008 13.0317 -0.6722

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