GENERAL INFO

Title: 000256791
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162303
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15N3O6
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: -1194.71127760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5777 -2.3370 -2.2107 3.2684

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1121 -135.2570 -140.8960 -10.2115 7.6312 5.9925

JOB |

Energies

Energy Value Units
SCF Done: -1194.71125277 Eh
Zero-point correction 0.286865 Eh
Thermal correction to Energy 0.310248 Eh
Thermal correction to Enthalpy 0.311193 Eh
Thermal correction to Gibbs Free Energy 0.230052 Eh
Sum of electronic and zero-point Energies -1194.424388 Eh
Sum of electronic and thermal Energies -1194.401004 Eh
Sum of electronic and thermal Enthalpies -1194.400060 Eh
Sum of electronic and thermal Free Energies -1194.481201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6940 2.1756 -2.3389 3.2688

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5482 -136.9186 -140.6250 -9.6187 -7.3255 -6.1290

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