GENERAL INFO

Title: 000131693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75080
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 N 5 O 5
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: -1153.99402208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2167 0.6623 0.2060 7.2500

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7665 -125.1460 -135.2161 16.7970 -6.2491 0.5982

JOB |

Energies

Energy Value Units
SCF Done: -1153.99403438 Eh
Zero-point correction 0.307829 Eh
Thermal correction to Energy 0.329424 Eh
Thermal correction to Enthalpy 0.330368 Eh
Thermal correction to Gibbs Free Energy 0.256096 Eh
Sum of electronic and zero-point Energies -1153.686205 Eh
Sum of electronic and thermal Energies -1153.664611 Eh
Sum of electronic and thermal Enthalpies -1153.663667 Eh
Sum of electronic and thermal Free Energies -1153.737938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2215 -0.2961 -0.5701 7.2500

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3396 -135.3132 -130.4367 11.2493 10.5993 0.5062

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