GENERAL INFO

Title: 000283690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178107
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16N8O2
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: -1244.28506673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0720 -0.4920 1.1457 2.4183

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7162 -158.7907 -125.9718 -11.2815 3.8806 4.1208

JOB |

Energies

Energy Value Units
SCF Done: -1244.28505967 Eh
Zero-point correction 0.321799 Eh
Thermal correction to Energy 0.345990 Eh
Thermal correction to Enthalpy 0.346934 Eh
Thermal correction to Gibbs Free Energy 0.264735 Eh
Sum of electronic and zero-point Energies -1243.963260 Eh
Sum of electronic and thermal Energies -1243.939070 Eh
Sum of electronic and thermal Enthalpies -1243.938125 Eh
Sum of electronic and thermal Free Energies -1244.020324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0695 0.8793 -0.8914 2.4188

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6608 -126.0692 -159.8005 -1.8183 8.9413 -5.0434

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