GENERAL INFO

Title: 000292921
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192336
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17N3O5
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: -1158.67499276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2734 -4.2470 0.9367 6.8355

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3134 -137.5550 -138.7594 18.7302 4.7605 0.8196

JOB |

Energies

Energy Value Units
SCF Done: -1158.67496510 Eh
Zero-point correction 0.309717 Eh
Thermal correction to Energy 0.333283 Eh
Thermal correction to Enthalpy 0.334227 Eh
Thermal correction to Gibbs Free Energy 0.254290 Eh
Sum of electronic and zero-point Energies -1158.365248 Eh
Sum of electronic and thermal Energies -1158.341682 Eh
Sum of electronic and thermal Enthalpies -1158.340738 Eh
Sum of electronic and thermal Free Energies -1158.420675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3111 4.1575 -1.1108 6.8356

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9992 -136.9260 -139.1204 -19.0621 -2.9719 0.4326

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