GENERAL INFO

Title: 000298553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187438
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16N4O5
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: -1288.86374536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.4797 -1.2582 0.0002 12.5430

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.0818 -161.0756 -157.6879 5.4469 -0.0028 -0.0112

JOB |

Energies

Energy Value Units
SCF Done: -1288.86374510 Eh
Zero-point correction 0.315071 Eh
Thermal correction to Energy 0.338940 Eh
Thermal correction to Enthalpy 0.339884 Eh
Thermal correction to Gibbs Free Energy 0.259408 Eh
Sum of electronic and zero-point Energies -1288.548674 Eh
Sum of electronic and thermal Energies -1288.524805 Eh
Sum of electronic and thermal Enthalpies -1288.523861 Eh
Sum of electronic and thermal Free Energies -1288.604337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.4624 1.4184 -0.0015 12.5429

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.7639 -161.2438 -157.6878 -5.8034 0.0037 -0.0093

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