GENERAL INFO

Title: 000246034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151977
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19N3O5
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: -1045.75859721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1021 -1.6008 -1.7549 5.6279

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0788 -121.4672 -146.0369 -0.2309 -20.4308 5.1767

JOB |

Energies

Energy Value Units
SCF Done: -1045.75860009 Eh
Zero-point correction 0.317414 Eh
Thermal correction to Energy 0.339406 Eh
Thermal correction to Enthalpy 0.340350 Eh
Thermal correction to Gibbs Free Energy 0.263959 Eh
Sum of electronic and zero-point Energies -1045.441186 Eh
Sum of electronic and thermal Energies -1045.419194 Eh
Sum of electronic and thermal Enthalpies -1045.418250 Eh
Sum of electronic and thermal Free Energies -1045.494641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6065 0.4346 -0.2153 5.6275

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7194 -132.1104 -120.5884 13.8326 17.4373 -9.1411

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