GENERAL INFO

Title: 000262571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168339
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17N3O6
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: -1119.66953109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3537 3.9214 4.2034 10.1406

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0229 -142.0928 -128.0393 8.5344 1.1291 -8.5159

JOB |

Energies

Energy Value Units
SCF Done: -1119.66951514 Eh
Zero-point correction 0.297829 Eh
Thermal correction to Energy 0.319726 Eh
Thermal correction to Enthalpy 0.320670 Eh
Thermal correction to Gibbs Free Energy 0.245861 Eh
Sum of electronic and zero-point Energies -1119.371686 Eh
Sum of electronic and thermal Energies -1119.349789 Eh
Sum of electronic and thermal Enthalpies -1119.348845 Eh
Sum of electronic and thermal Free Energies -1119.423654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6831 -5.0393 -1.4309 10.1409

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8675 -146.5379 -123.5306 -7.5554 -1.0669 -1.2131

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