GENERAL INFO

Title: 000232176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139387
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15N5O
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: -776.168413230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7260 -0.5100 0.5082 3.7949

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2304 -102.3468 -106.1462 5.8731 5.6957 -4.4801

JOB |

Energies

Energy Value Units
SCF Done: -776.168531703 Eh
Zero-point correction 0.261223 Eh
Thermal correction to Energy 0.275724 Eh
Thermal correction to Enthalpy 0.276669 Eh
Thermal correction to Gibbs Free Energy 0.219418 Eh
Sum of electronic and zero-point Energies -775.907309 Eh
Sum of electronic and thermal Energies -775.892807 Eh
Sum of electronic and thermal Enthalpies -775.891863 Eh
Sum of electronic and thermal Free Energies -775.949114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6927 -0.1190 0.8700 3.7957

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9115 -108.1487 -99.8212 9.3020 -0.4653 1.5243

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