GENERAL INFO

Title: 000286818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185331
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15N3O7
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: -1193.74622720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5171 5.6433 -6.8400 8.9964

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9339 -136.8851 -133.9898 -4.0984 18.8900 10.7748

JOB |

Energies

Energy Value Units
SCF Done: -1193.74621441 Eh
Zero-point correction 0.281425 Eh
Thermal correction to Energy 0.304286 Eh
Thermal correction to Enthalpy 0.305230 Eh
Thermal correction to Gibbs Free Energy 0.224310 Eh
Sum of electronic and zero-point Energies -1193.464790 Eh
Sum of electronic and thermal Energies -1193.441928 Eh
Sum of electronic and thermal Enthalpies -1193.440984 Eh
Sum of electronic and thermal Free Energies -1193.521905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5125 6.2432 6.2983 8.9963

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3588 -139.2023 -131.8458 6.1477 18.8354 -10.6864

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