GENERAL INFO

Title: 000297872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188849
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17N3O6
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: -1157.94515378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0780 5.5376 0.5967 5.9447

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5314 -123.3284 -130.3693 12.0998 2.4593 9.4282

JOB |

Energies

Energy Value Units
SCF Done: -1157.94503272 Eh
Zero-point correction 0.309097 Eh
Thermal correction to Energy 0.331043 Eh
Thermal correction to Enthalpy 0.331987 Eh
Thermal correction to Gibbs Free Energy 0.255225 Eh
Sum of electronic and zero-point Energies -1157.635935 Eh
Sum of electronic and thermal Energies -1157.613990 Eh
Sum of electronic and thermal Enthalpies -1157.613046 Eh
Sum of electronic and thermal Free Energies -1157.689808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9793 5.4341 2.2021 5.9446

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2485 -120.9052 -137.8308 -12.5762 -1.8284 -6.6587

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