GENERAL INFO

Title: 000194102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115618
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -1156.93114675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3327 1.2374 -0.8106 2.7622

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6936 -148.4792 -133.7395 -26.7998 3.2099 1.4324

JOB |

Energies

Energy Value Units
SCF Done: -1156.93110959 Eh
Zero-point correction 0.300579 Eh
Thermal correction to Energy 0.321877 Eh
Thermal correction to Enthalpy 0.322821 Eh
Thermal correction to Gibbs Free Energy 0.248391 Eh
Sum of electronic and zero-point Energies -1156.630531 Eh
Sum of electronic and thermal Energies -1156.609232 Eh
Sum of electronic and thermal Enthalpies -1156.608288 Eh
Sum of electronic and thermal Free Energies -1156.682719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4394 -1.1773 0.5393 2.7617

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1635 -145.4971 -133.6261 28.5611 -3.1617 -1.5931

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