GENERAL INFO

Title: 000253278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158422
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H19N3O6
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: -1235.10465329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5035 1.5025 1.5234 5.9049

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9180 -140.8150 -148.5935 -9.3226 6.8326 4.3171

JOB |

Energies

Energy Value Units
SCF Done: -1235.10468244 Eh
Zero-point correction 0.339299 Eh
Thermal correction to Energy 0.363796 Eh
Thermal correction to Enthalpy 0.364740 Eh
Thermal correction to Gibbs Free Energy 0.284963 Eh
Sum of electronic and zero-point Energies -1234.765384 Eh
Sum of electronic and thermal Energies -1234.740887 Eh
Sum of electronic and thermal Enthalpies -1234.739943 Eh
Sum of electronic and thermal Free Energies -1234.819720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4742 -1.8599 1.2015 5.9051

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2325 -140.8856 -149.4143 -7.2965 -6.3574 -4.6162

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