GENERAL INFO

Title: 000098119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62142
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 N 3 O 6
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: -1193.39740424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6106 4.4491 1.7564 8.9889

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.7440 -128.6458 -145.4904 -4.2750 9.8427 -3.6008

JOB |

Energies

Energy Value Units
SCF Done: -1193.39738834 Eh
Zero-point correction 0.266824 Eh
Thermal correction to Energy 0.287992 Eh
Thermal correction to Enthalpy 0.288936 Eh
Thermal correction to Gibbs Free Energy 0.212451 Eh
Sum of electronic and zero-point Energies -1193.130564 Eh
Sum of electronic and thermal Energies -1193.109397 Eh
Sum of electronic and thermal Enthalpies -1193.108453 Eh
Sum of electronic and thermal Free Energies -1193.184938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5183 4.4345 2.1463 8.9887

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.5010 -128.7686 -144.5863 -4.0864 8.6595 -3.8899

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