GENERAL INFO

Title: 000293761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190334
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17N5O7
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: -1456.28070787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0404 -4.8373 3.8192 10.9415

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.8637 -166.1834 -166.6059 -8.1984 20.1253 16.7723

JOB |

Energies

Energy Value Units
SCF Done: -1456.28073156 Eh
Zero-point correction 0.334392 Eh
Thermal correction to Energy 0.361201 Eh
Thermal correction to Enthalpy 0.362145 Eh
Thermal correction to Gibbs Free Energy 0.273302 Eh
Sum of electronic and zero-point Energies -1455.946340 Eh
Sum of electronic and thermal Energies -1455.919531 Eh
Sum of electronic and thermal Enthalpies -1455.918587 Eh
Sum of electronic and thermal Free Energies -1456.007429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2108 4.1719 4.1807 10.9418

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.6117 -166.4060 -167.1873 -8.7242 -19.0615 -17.9279

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