GENERAL INFO

Title: 000257753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161602
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H16N6O4
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: -1399.36422009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4467 -6.7669 -3.2534 7.6464

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.0883 -138.4525 -170.4466 17.9913 7.9757 19.1918

JOB |

Energies

Energy Value Units
SCF Done: -1399.36417933 Eh
Zero-point correction 0.335781 Eh
Thermal correction to Energy 0.361238 Eh
Thermal correction to Enthalpy 0.362182 Eh
Thermal correction to Gibbs Free Energy 0.276662 Eh
Sum of electronic and zero-point Energies -1399.028398 Eh
Sum of electronic and thermal Energies -1399.002942 Eh
Sum of electronic and thermal Enthalpies -1399.001998 Eh
Sum of electronic and thermal Free Energies -1399.087517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2741 7.5400 0.0240 7.6469

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.8553 -127.9635 -179.4187 18.8299 0.4513 0.0694

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