GENERAL INFO

Title: 000122114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92135
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 N 4 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: -1252.02502317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9322 3.6064 3.6787 6.4808

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2851 -142.1928 -156.4821 1.7222 17.1045 21.1981

JOB |

Energies

Energy Value Units
SCF Done: -1252.02503862 Eh
Zero-point correction 0.331950 Eh
Thermal correction to Energy 0.356926 Eh
Thermal correction to Enthalpy 0.357870 Eh
Thermal correction to Gibbs Free Energy 0.274563 Eh
Sum of electronic and zero-point Energies -1251.693089 Eh
Sum of electronic and thermal Energies -1251.668113 Eh
Sum of electronic and thermal Enthalpies -1251.667169 Eh
Sum of electronic and thermal Free Energies -1251.750475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3621 -1.9256 3.0888 6.4808

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9845 -135.0893 -162.6114 -3.5711 -5.8654 -23.5402

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