GENERAL INFO

Title: 000171468
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107990
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 N 3 O 8
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: -1270.12149278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9331 2.5018 -1.0900 3.3442

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7705 -142.2970 -147.8159 -10.8498 -2.0074 12.2678

JOB |

Energies

Energy Value Units
SCF Done: -1270.12140083 Eh
Zero-point correction 0.309401 Eh
Thermal correction to Energy 0.332790 Eh
Thermal correction to Enthalpy 0.333734 Eh
Thermal correction to Gibbs Free Energy 0.253667 Eh
Sum of electronic and zero-point Energies -1269.812000 Eh
Sum of electronic and thermal Energies -1269.788611 Eh
Sum of electronic and thermal Enthalpies -1269.787667 Eh
Sum of electronic and thermal Free Energies -1269.867734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0569 2.6205 -0.2956 3.3444

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5665 -149.7202 -139.8618 -10.4483 -5.1134 11.6480

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