GENERAL INFO

Title: 000240492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149608
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14N8O4
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: -1355.11422931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.2335 0.0016 1.2335

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0018 -165.9228 -171.1104 0.0974 69.0544 0.0178

JOB |

Energies

Energy Value Units
SCF Done: -1355.11414121 Eh
Zero-point correction 0.298855 Eh
Thermal correction to Energy 0.324062 Eh
Thermal correction to Enthalpy 0.325006 Eh
Thermal correction to Gibbs Free Energy 0.237688 Eh
Sum of electronic and zero-point Energies -1354.815286 Eh
Sum of electronic and thermal Energies -1354.790080 Eh
Sum of electronic and thermal Enthalpies -1354.789135 Eh
Sum of electronic and thermal Free Energies -1354.876453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0003 -1.2333 1.2333

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9317 -155.1844 -166.5429 -70.1035 0.0129 0.0168

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