GENERAL INFO

Title: 000272961
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170850
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15N3O3
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: -1007.24431960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3661 -4.6891 0.1511 4.7058

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8689 -130.3266 -130.6668 21.8222 22.0570 -7.4330

JOB |

Energies

Energy Value Units
SCF Done: -1007.24434427 Eh
Zero-point correction 0.280953 Eh
Thermal correction to Energy 0.301330 Eh
Thermal correction to Enthalpy 0.302274 Eh
Thermal correction to Gibbs Free Energy 0.229893 Eh
Sum of electronic and zero-point Energies -1006.963391 Eh
Sum of electronic and thermal Energies -1006.943015 Eh
Sum of electronic and thermal Enthalpies -1006.942070 Eh
Sum of electronic and thermal Free Energies -1007.014451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2968 -0.8133 4.6250 4.7053

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3322 -133.5109 -129.0292 25.8808 -15.4240 7.0480

Report data Creative Commons License
This HTML file Creative Commons License