GENERAL INFO

Title: 000271666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171845
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: -931.284800259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1468 -0.1266 0.6761 1.3372

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6577 -119.2764 -118.6817 -0.7479 2.5188 -6.8198

JOB |

Energies

Energy Value Units
SCF Done: -931.284822573 Eh
Zero-point correction 0.276497 Eh
Thermal correction to Energy 0.293296 Eh
Thermal correction to Enthalpy 0.294240 Eh
Thermal correction to Gibbs Free Energy 0.230791 Eh
Sum of electronic and zero-point Energies -931.008326 Eh
Sum of electronic and thermal Energies -930.991527 Eh
Sum of electronic and thermal Enthalpies -930.990583 Eh
Sum of electronic and thermal Free Energies -931.054032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1703 -0.1266 -0.6349 1.3374

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9753 -118.8052 -118.9653 0.4094 2.0092 6.8805

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