GENERAL INFO

Title: 000173251
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107687
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 N 3 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: -931.168984015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7058 1.5247 1.6376 3.5112

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3151 -129.3861 -117.8859 -5.4006 4.1191 -2.1974

JOB |

Energies

Energy Value Units
SCF Done: -931.169004211 Eh
Zero-point correction 0.269911 Eh
Thermal correction to Energy 0.288224 Eh
Thermal correction to Enthalpy 0.289168 Eh
Thermal correction to Gibbs Free Energy 0.224982 Eh
Sum of electronic and zero-point Energies -930.899093 Eh
Sum of electronic and thermal Energies -930.880780 Eh
Sum of electronic and thermal Enthalpies -930.879836 Eh
Sum of electronic and thermal Free Energies -930.944022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6357 -1.6639 1.6145 3.5102

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2941 -129.7238 -117.9717 -5.1876 -2.9355 1.1404

Report data Creative Commons License
This HTML file Creative Commons License