GENERAL INFO

Title: 000156830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95349
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 N 7 O 3
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: -998.979255024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2985 -1.0548 1.3580 1.7453

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2600 -105.2273 -113.8967 12.0042 -11.5969 -3.1755

JOB |

Energies

Energy Value Units
SCF Done: -998.979322454 Eh
Zero-point correction 0.296123 Eh
Thermal correction to Energy 0.315305 Eh
Thermal correction to Enthalpy 0.316249 Eh
Thermal correction to Gibbs Free Energy 0.249600 Eh
Sum of electronic and zero-point Energies -998.683200 Eh
Sum of electronic and thermal Energies -998.664018 Eh
Sum of electronic and thermal Enthalpies -998.663073 Eh
Sum of electronic and thermal Free Energies -998.729723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7022 0.9763 -1.2653 1.7456

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7962 -110.3324 -115.2297 -3.6294 9.3564 1.0793

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