GENERAL INFO

Title: 000260630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159455
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19N3O8
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: -1423.54195550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.7583 1.4009 -6.8175 12.8134

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.6502 -157.5597 -142.0886 5.8414 3.2597 9.9408

JOB |

Energies

Energy Value Units
SCF Done: -1423.54198972 Eh
Zero-point correction 0.352394 Eh
Thermal correction to Energy 0.379132 Eh
Thermal correction to Enthalpy 0.380076 Eh
Thermal correction to Gibbs Free Energy 0.291139 Eh
Sum of electronic and zero-point Energies -1423.189596 Eh
Sum of electronic and thermal Energies -1423.162858 Eh
Sum of electronic and thermal Enthalpies -1423.161914 Eh
Sum of electronic and thermal Free Energies -1423.250851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6610 7.9649 2.7193 12.8128

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.7635 -142.1452 -161.1622 -19.8892 7.2005 -3.8841

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