GENERAL INFO

Title: 000178987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104228
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 N 3 O 3
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: -1006.05940334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.4390 -0.3507 -0.5267 12.4551

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3594 -123.6985 -129.4249 2.6397 9.8784 2.9791

JOB |

Energies

Energy Value Units
SCF Done: -1006.05942380 Eh
Zero-point correction 0.260853 Eh
Thermal correction to Energy 0.279307 Eh
Thermal correction to Enthalpy 0.280251 Eh
Thermal correction to Gibbs Free Energy 0.211861 Eh
Sum of electronic and zero-point Energies -1005.798571 Eh
Sum of electronic and thermal Energies -1005.780117 Eh
Sum of electronic and thermal Enthalpies -1005.779172 Eh
Sum of electronic and thermal Free Energies -1005.847563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.4227 0.3018 0.8438 12.4550

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8822 -124.0008 -128.6244 -2.1827 -9.6935 3.2832

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