GENERAL INFO

Title: 000220477
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133404
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15N3O3
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: -931.275649129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1835 6.4568 0.8711 6.5179

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7902 -138.4112 -109.9566 -8.8926 1.6367 -7.1526

JOB |

Energies

Energy Value Units
SCF Done: -931.275651885 Eh
Zero-point correction 0.272936 Eh
Thermal correction to Energy 0.291180 Eh
Thermal correction to Enthalpy 0.292124 Eh
Thermal correction to Gibbs Free Energy 0.224552 Eh
Sum of electronic and zero-point Energies -931.002716 Eh
Sum of electronic and thermal Energies -930.984472 Eh
Sum of electronic and thermal Enthalpies -930.983528 Eh
Sum of electronic and thermal Free Energies -931.051100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1833 -6.4178 -1.1223 6.5178

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6879 -139.8670 -109.1634 -6.5867 -3.4618 -3.7763

Report data Creative Commons License
This HTML file Creative Commons License