GENERAL INFO

Title: 000152626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98640
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 N 5 O 3
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: -1155.78181521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.8130 1.3311 0.1171 11.8884

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.5270 -149.2551 -139.3713 -2.7759 4.8153 3.1252

JOB |

Energies

Energy Value Units
SCF Done: -1155.78179596 Eh
Zero-point correction 0.322141 Eh
Thermal correction to Energy 0.342119 Eh
Thermal correction to Enthalpy 0.343063 Eh
Thermal correction to Gibbs Free Energy 0.271987 Eh
Sum of electronic and zero-point Energies -1155.459654 Eh
Sum of electronic and thermal Energies -1155.439677 Eh
Sum of electronic and thermal Enthalpies -1155.438733 Eh
Sum of electronic and thermal Free Energies -1155.509809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.8113 -1.1934 -0.6319 11.8882

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.2604 -149.8674 -139.1238 4.4682 -7.3648 1.7764

Report data Creative Commons License
This HTML file Creative Commons License