GENERAL INFO

Title: 000035618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24328
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 9 N 5 O 5
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: -1225.21310594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 0.8959 -1.7286 1.9470

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4206 -208.3020 -141.2869 -0.0534 0.0094 0.1198

JOB |

Energies

Energy Value Units
SCF Done: -1225.21309782 Eh
Zero-point correction 0.228200 Eh
Thermal correction to Energy 0.248404 Eh
Thermal correction to Enthalpy 0.249348 Eh
Thermal correction to Gibbs Free Energy 0.175450 Eh
Sum of electronic and zero-point Energies -1224.984898 Eh
Sum of electronic and thermal Energies -1224.964694 Eh
Sum of electronic and thermal Enthalpies -1224.963750 Eh
Sum of electronic and thermal Free Energies -1225.037648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.9544 1.6968 1.9468

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4211 -208.1016 -141.6535 -0.0011 0.0109 2.2058

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