GENERAL INFO

Title: 000293855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185514
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15N3O5
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: -1119.66243380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1437 1.0494 -2.7306 3.1409

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7869 -133.4078 -140.3828 18.9687 -8.9197 3.1944

JOB |

Energies

Energy Value Units
SCF Done: -1119.66240874 Eh
Zero-point correction 0.288180 Eh
Thermal correction to Energy 0.309082 Eh
Thermal correction to Enthalpy 0.310026 Eh
Thermal correction to Gibbs Free Energy 0.235468 Eh
Sum of electronic and zero-point Energies -1119.374228 Eh
Sum of electronic and thermal Energies -1119.353326 Eh
Sum of electronic and thermal Enthalpies -1119.352382 Eh
Sum of electronic and thermal Free Energies -1119.426941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2384 2.8865 0.0103 3.1410

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1573 -142.5482 -134.5464 -14.6055 14.5524 1.9698

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