GENERAL INFO

Title: 000134059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68041
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 N 4 O 7
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: -1402.43862421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0450 1.5822 2.2776 8.5096

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.0929 -145.9873 -165.3727 30.9255 -24.9067 -1.7029

JOB |

Energies

Energy Value Units
SCF Done: -1402.43863999 Eh
Zero-point correction 0.344123 Eh
Thermal correction to Energy 0.370975 Eh
Thermal correction to Enthalpy 0.371919 Eh
Thermal correction to Gibbs Free Energy 0.282984 Eh
Sum of electronic and zero-point Energies -1402.094517 Eh
Sum of electronic and thermal Energies -1402.067665 Eh
Sum of electronic and thermal Enthalpies -1402.066721 Eh
Sum of electronic and thermal Free Energies -1402.155656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8832 -0.5055 -3.1655 8.5100

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.6583 -149.5885 -161.0190 -40.1779 5.9515 4.8768

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