GENERAL INFO

Title: 000180133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109694
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -1098.42186676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.7868 -1.2074 -1.9582 11.0294

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6714 -132.2695 -130.6692 6.3306 5.2152 3.9302

JOB |

Energies

Energy Value Units
SCF Done: -1098.42182783 Eh
Zero-point correction 0.273442 Eh
Thermal correction to Energy 0.294589 Eh
Thermal correction to Enthalpy 0.295533 Eh
Thermal correction to Gibbs Free Energy 0.218462 Eh
Sum of electronic and zero-point Energies -1098.148386 Eh
Sum of electronic and thermal Energies -1098.127239 Eh
Sum of electronic and thermal Enthalpies -1098.126295 Eh
Sum of electronic and thermal Free Energies -1098.203366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.6307 2.9342 -0.0834 11.0285

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2599 -125.8857 -135.3247 8.1080 1.3069 -0.3501

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