GENERAL INFO

Title: 000266988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192538
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16N4O6
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: -1326.01096813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2570 -4.0944 0.8349 4.3637

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4280 -183.1712 -165.6690 10.4052 14.6684 -8.3727

JOB |

Energies

Energy Value Units
SCF Done: -1326.01096068 Eh
Zero-point correction 0.314986 Eh
Thermal correction to Energy 0.338939 Eh
Thermal correction to Enthalpy 0.339884 Eh
Thermal correction to Gibbs Free Energy 0.257477 Eh
Sum of electronic and zero-point Energies -1325.695975 Eh
Sum of electronic and thermal Energies -1325.672021 Eh
Sum of electronic and thermal Enthalpies -1325.671077 Eh
Sum of electronic and thermal Free Energies -1325.753484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2364 4.1523 0.5224 4.3639

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0592 -182.2779 -166.4419 9.2148 -16.8831 9.5243

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