GENERAL INFO

Title: 000189953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116746
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 14 N 4 O 4
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: -1250.64769267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2248 6.4628 -0.3762 9.7009

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.7123 -142.2991 -160.7776 -32.5195 2.0698 -0.3610

JOB |

Energies

Energy Value Units
SCF Done: -1250.64770112 Eh
Zero-point correction 0.297032 Eh
Thermal correction to Energy 0.318508 Eh
Thermal correction to Enthalpy 0.319452 Eh
Thermal correction to Gibbs Free Energy 0.242954 Eh
Sum of electronic and zero-point Energies -1250.350669 Eh
Sum of electronic and thermal Energies -1250.329193 Eh
Sum of electronic and thermal Enthalpies -1250.328249 Eh
Sum of electronic and thermal Free Energies -1250.404747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2537 6.4413 -0.0161 9.7009

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.0427 -141.6996 -160.7637 -31.3130 0.1288 0.1336

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