GENERAL INFO

Title: 000127071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67793
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 N 3 O 8
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: -1193.97022191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9114 -2.9890 -2.2818 4.7557

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3886 -131.7617 -122.2497 -1.3953 4.5313 2.6617

JOB |

Energies

Energy Value Units
SCF Done: -1193.97032775 Eh
Zero-point correction 0.300426 Eh
Thermal correction to Energy 0.320920 Eh
Thermal correction to Enthalpy 0.321864 Eh
Thermal correction to Gibbs Free Energy 0.254648 Eh
Sum of electronic and zero-point Energies -1193.669902 Eh
Sum of electronic and thermal Energies -1193.649408 Eh
Sum of electronic and thermal Enthalpies -1193.648464 Eh
Sum of electronic and thermal Free Energies -1193.715680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1614 2.9300 2.0082 4.7552

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9026 -131.2021 -122.8837 2.1088 -4.4695 2.9679

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