GENERAL INFO

Title: 000100298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81636
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 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: -698.816421227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7547 -4.5069 -1.8406 6.1479

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2909 -76.2947 -90.0528 -14.9030 -8.0355 7.3610

JOB |

Energies

Energy Value Units
SCF Done: -698.816439807 Eh
Zero-point correction 0.221580 Eh
Thermal correction to Energy 0.237197 Eh
Thermal correction to Enthalpy 0.238141 Eh
Thermal correction to Gibbs Free Energy 0.177229 Eh
Sum of electronic and zero-point Energies -698.594860 Eh
Sum of electronic and thermal Energies -698.579243 Eh
Sum of electronic and thermal Enthalpies -698.578299 Eh
Sum of electronic and thermal Free Energies -698.639211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5999 -4.9838 0.0224 6.1480

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5030 -75.0626 -93.3072 17.0727 -0.0264 0.0132

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