GENERAL INFO

Title: 000216570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126386
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15N3O7
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: -1269.84840103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4597 0.3461 -1.4327 7.6039

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.8187 -151.2769 -146.9155 2.7089 -2.1883 -3.6828

JOB |

Energies

Energy Value Units
SCF Done: -1269.84836142 Eh
Zero-point correction 0.292460 Eh
Thermal correction to Energy 0.316249 Eh
Thermal correction to Enthalpy 0.317193 Eh
Thermal correction to Gibbs Free Energy 0.236213 Eh
Sum of electronic and zero-point Energies -1269.555902 Eh
Sum of electronic and thermal Energies -1269.532113 Eh
Sum of electronic and thermal Enthalpies -1269.531169 Eh
Sum of electronic and thermal Free Energies -1269.612149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4339 -0.5243 1.5129 7.6043

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.8936 -150.7639 -147.3875 -2.2337 1.4682 -3.9257

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