GENERAL INFO

Title: 000292917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191007
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15N3O4
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: -968.217600288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2320 1.4820 -1.6949 3.1703

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7679 -121.2564 -115.7204 0.4630 11.4286 1.3640

JOB |

Energies

Energy Value Units
SCF Done: -968.217654510 Eh
Zero-point correction 0.264866 Eh
Thermal correction to Energy 0.286141 Eh
Thermal correction to Enthalpy 0.287085 Eh
Thermal correction to Gibbs Free Energy 0.212619 Eh
Sum of electronic and zero-point Energies -967.952789 Eh
Sum of electronic and thermal Energies -967.931513 Eh
Sum of electronic and thermal Enthalpies -967.930569 Eh
Sum of electronic and thermal Free Energies -968.005035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3981 1.0293 1.8001 3.1703

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4073 -119.9041 -117.9027 -3.3029 9.5768 -1.9582

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