GENERAL INFO

Title: 000262577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168413
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16N6O10
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: -1735.79738472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.1558 4.2604 2.1021 13.0512

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.0696 -253.3407 -203.6543 -22.7688 6.5791 -5.1984

JOB |

Energies

Energy Value Units
SCF Done: -1735.79723919 Eh
Zero-point correction 0.342609 Eh
Thermal correction to Energy 0.371726 Eh
Thermal correction to Enthalpy 0.372670 Eh
Thermal correction to Gibbs Free Energy 0.277408 Eh
Sum of electronic and zero-point Energies -1735.454630 Eh
Sum of electronic and thermal Energies -1735.425513 Eh
Sum of electronic and thermal Enthalpies -1735.424569 Eh
Sum of electronic and thermal Free Energies -1735.519831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4093 12.7055 -2.6319 13.0515

Quadrupole moment

XX YY ZZ XY XZ YZ
-256.2367 -200.9943 -201.3553 -7.2010 -15.0662 -11.8035

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