GENERAL INFO

Title: 000288112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184419
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H11N3O8
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: -1380.51314586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1151 0.3411 -1.0275 4.2551

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.1632 -152.8120 -170.6799 -24.1620 -24.7031 7.6975

JOB |

Energies

Energy Value Units
SCF Done: -1380.51308012 Eh
Zero-point correction 0.255941 Eh
Thermal correction to Energy 0.280053 Eh
Thermal correction to Enthalpy 0.280997 Eh
Thermal correction to Gibbs Free Energy 0.196785 Eh
Sum of electronic and zero-point Energies -1380.257139 Eh
Sum of electronic and thermal Energies -1380.233027 Eh
Sum of electronic and thermal Enthalpies -1380.232083 Eh
Sum of electronic and thermal Free Energies -1380.316295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1145 -0.7329 -0.7978 4.2547

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.6064 -160.9757 -161.0222 -31.4293 11.2226 -12.5014

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