GENERAL INFO

Title: 000076098
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47525
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 N 5 O 1
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: -697.616933991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0146 4.2752 0.8771 6.6477

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5366 -73.4036 -87.0872 -6.9425 -2.7992 2.8554

JOB |

Energies

Energy Value Units
SCF Done: -697.616893447 Eh
Zero-point correction 0.204218 Eh
Thermal correction to Energy 0.215172 Eh
Thermal correction to Enthalpy 0.216116 Eh
Thermal correction to Gibbs Free Energy 0.166958 Eh
Sum of electronic and zero-point Energies -697.412675 Eh
Sum of electronic and thermal Energies -697.401722 Eh
Sum of electronic and thermal Enthalpies -697.400777 Eh
Sum of electronic and thermal Free Energies -697.449935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8759 -4.5170 0.0879 6.6473

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6384 -73.7083 -87.6266 -9.6680 1.1577 -0.5372

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