GENERAL INFO

Title: 000260019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159839
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17N3O6
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: -1234.05231300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5663 1.7402 2.1181 3.1572

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.4541 -133.8797 -148.3291 -8.5664 -2.4114 5.3767

JOB |

Energies

Energy Value Units
SCF Done: -1234.05230977 Eh
Zero-point correction 0.319266 Eh
Thermal correction to Energy 0.342972 Eh
Thermal correction to Enthalpy 0.343916 Eh
Thermal correction to Gibbs Free Energy 0.260723 Eh
Sum of electronic and zero-point Energies -1233.733043 Eh
Sum of electronic and thermal Energies -1233.709338 Eh
Sum of electronic and thermal Enthalpies -1233.708394 Eh
Sum of electronic and thermal Free Energies -1233.791586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5417 -2.5909 -0.9370 3.1571

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.4632 -132.8692 -149.1219 8.6872 -1.0661 -4.0235

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