GENERAL INFO

Title: 000244737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148996
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13N3O3
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: -1006.02121074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7057 0.4275 -0.2391 4.7311

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9790 -124.1763 -124.6261 -23.6977 0.1804 -8.0425

JOB |

Energies

Energy Value Units
SCF Done: -1006.02118556 Eh
Zero-point correction 0.260069 Eh
Thermal correction to Energy 0.278345 Eh
Thermal correction to Enthalpy 0.279290 Eh
Thermal correction to Gibbs Free Energy 0.210070 Eh
Sum of electronic and zero-point Energies -1005.761116 Eh
Sum of electronic and thermal Energies -1005.742840 Eh
Sum of electronic and thermal Enthalpies -1005.741896 Eh
Sum of electronic and thermal Free Energies -1005.811115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7147 0.1532 0.3579 4.7307

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9621 -130.1288 -125.7028 -27.4440 -4.7894 4.5818

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