GENERAL INFO

Title: 000258164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161248
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: -1119.49548899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0402 -4.4332 -0.4534 8.3321

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5513 -152.0442 -131.0270 -12.6787 9.5700 -2.6025

JOB |

Energies

Energy Value Units
SCF Done: -1119.49546319 Eh
Zero-point correction 0.283878 Eh
Thermal correction to Energy 0.305864 Eh
Thermal correction to Enthalpy 0.306808 Eh
Thermal correction to Gibbs Free Energy 0.230860 Eh
Sum of electronic and zero-point Energies -1119.211585 Eh
Sum of electronic and thermal Energies -1119.189599 Eh
Sum of electronic and thermal Enthalpies -1119.188655 Eh
Sum of electronic and thermal Free Energies -1119.264603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9172 -4.3859 -1.5274 8.3317

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6841 -150.3774 -133.7584 -13.4470 5.8135 -7.4995

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