GENERAL INFO

Title: 000252429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154294
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14N4O4
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: -1098.55600195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6510 -0.9051 0.7509 4.7974

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1322 -129.5012 -132.1840 6.9256 -2.7032 2.2677

JOB |

Energies

Energy Value Units
SCF Done: -1098.55596175 Eh
Zero-point correction 0.277833 Eh
Thermal correction to Energy 0.298038 Eh
Thermal correction to Enthalpy 0.298982 Eh
Thermal correction to Gibbs Free Energy 0.224577 Eh
Sum of electronic and zero-point Energies -1098.278129 Eh
Sum of electronic and thermal Energies -1098.257924 Eh
Sum of electronic and thermal Enthalpies -1098.256980 Eh
Sum of electronic and thermal Free Energies -1098.331385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5223 -1.5932 -0.1555 4.7972

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3863 -133.0644 -130.1234 -8.0360 1.0403 -2.1106

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