GENERAL INFO

Title: 000279313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175485
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17N3O7
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: -1156.88472816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3000 4.9386 -6.9966 8.6621

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0074 -132.6361 -128.1874 5.7906 -8.2140 6.8071

JOB |

Energies

Energy Value Units
SCF Done: -1156.88471546 Eh
Zero-point correction 0.298359 Eh
Thermal correction to Energy 0.320868 Eh
Thermal correction to Enthalpy 0.321812 Eh
Thermal correction to Gibbs Free Energy 0.243937 Eh
Sum of electronic and zero-point Energies -1156.586357 Eh
Sum of electronic and thermal Energies -1156.563847 Eh
Sum of electronic and thermal Enthalpies -1156.562903 Eh
Sum of electronic and thermal Free Energies -1156.640779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0194 -8.2424 -2.4599 8.6618

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4682 -137.7582 -123.6099 9.3183 2.4897 -0.0001

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