GENERAL INFO

Title: 000263471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162427
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15N3O3
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: -893.217467590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4076 -4.7400 0.0623 4.7579

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2370 -100.7213 -110.3509 5.6873 -5.0752 -5.1630

JOB |

Energies

Energy Value Units
SCF Done: -893.217417527 Eh
Zero-point correction 0.267941 Eh
Thermal correction to Energy 0.285911 Eh
Thermal correction to Enthalpy 0.286855 Eh
Thermal correction to Gibbs Free Energy 0.219581 Eh
Sum of electronic and zero-point Energies -892.949477 Eh
Sum of electronic and thermal Energies -892.931507 Eh
Sum of electronic and thermal Enthalpies -892.930563 Eh
Sum of electronic and thermal Free Energies -892.997837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0257 -4.6468 -1.0247 4.7585

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6220 -99.4995 -112.4129 7.1899 -4.0362 -2.0268

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