GENERAL INFO

Title: 000126027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76736
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 N 3 O 7
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: -1080.83506486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9983 -2.1577 0.2967 2.9558

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8754 -120.2254 -119.4280 2.5848 20.7397 -2.9067

JOB |

Energies

Energy Value Units
SCF Done: -1080.83504199 Eh
Zero-point correction 0.286177 Eh
Thermal correction to Energy 0.308938 Eh
Thermal correction to Enthalpy 0.309883 Eh
Thermal correction to Gibbs Free Energy 0.228092 Eh
Sum of electronic and zero-point Energies -1080.548865 Eh
Sum of electronic and thermal Energies -1080.526104 Eh
Sum of electronic and thermal Enthalpies -1080.525159 Eh
Sum of electronic and thermal Free Energies -1080.606950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9441 -0.3516 -2.1980 2.9554

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6123 -120.2566 -120.2812 -20.7156 3.4609 3.8800

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