GENERAL INFO

Title: 000263726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167471
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15N3O2
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: -817.916708510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8397 -3.0898 4.0936 5.8625

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3276 -117.8967 -118.3711 -5.6972 8.7294 -13.1134

JOB |

Energies

Energy Value Units
SCF Done: -817.916671358 Eh
Zero-point correction 0.253561 Eh
Thermal correction to Energy 0.273991 Eh
Thermal correction to Enthalpy 0.274935 Eh
Thermal correction to Gibbs Free Energy 0.203639 Eh
Sum of electronic and zero-point Energies -817.663110 Eh
Sum of electronic and thermal Energies -817.642680 Eh
Sum of electronic and thermal Enthalpies -817.641736 Eh
Sum of electronic and thermal Free Energies -817.713033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7779 5.1893 -2.0690 5.8626

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9499 -115.6938 -127.1173 -9.0648 0.7234 -7.3592

Report data Creative Commons License
This HTML file Creative Commons License