GENERAL INFO

Title: 000253779
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158126
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: -1326.21418415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1701 5.8265 -3.4456 7.9505

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2210 -143.2728 -157.5679 0.9477 10.9642 -2.0070

JOB |

Energies

Energy Value Units
SCF Done: -1326.21414260 Eh
Zero-point correction 0.319640 Eh
Thermal correction to Energy 0.344397 Eh
Thermal correction to Enthalpy 0.345341 Eh
Thermal correction to Gibbs Free Energy 0.262249 Eh
Sum of electronic and zero-point Energies -1325.894503 Eh
Sum of electronic and thermal Energies -1325.869745 Eh
Sum of electronic and thermal Enthalpies -1325.868801 Eh
Sum of electronic and thermal Free Energies -1325.951894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5781 6.3868 -3.0999 7.9501

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3060 -143.4327 -158.3771 -1.3057 11.2735 0.1939

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