GENERAL INFO

Title: 000256214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163072
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13N3O3
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: -891.948651760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3280 -3.8441 0.9689 6.6411

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6590 -120.2258 -112.8685 -5.4624 -10.1463 -7.8975

JOB |

Energies

Energy Value Units
SCF Done: -891.948656791 Eh
Zero-point correction 0.241842 Eh
Thermal correction to Energy 0.260644 Eh
Thermal correction to Enthalpy 0.261588 Eh
Thermal correction to Gibbs Free Energy 0.190886 Eh
Sum of electronic and zero-point Energies -891.706815 Eh
Sum of electronic and thermal Energies -891.688013 Eh
Sum of electronic and thermal Enthalpies -891.687068 Eh
Sum of electronic and thermal Free Energies -891.757771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2678 -2.9054 -2.8130 6.6411

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0155 -124.7667 -108.3390 9.3660 -7.3284 0.7439

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