GENERAL INFO

Title: 000190989
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113958
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 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: -700.013145922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3912 10.8457 -0.1632 10.8540

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1401 -97.6021 -90.1255 0.5713 -1.6438 1.7918

JOB |

Energies

Energy Value Units
SCF Done: -700.013146160 Eh
Zero-point correction 0.243696 Eh
Thermal correction to Energy 0.259684 Eh
Thermal correction to Enthalpy 0.260628 Eh
Thermal correction to Gibbs Free Energy 0.199317 Eh
Sum of electronic and zero-point Energies -699.769450 Eh
Sum of electronic and thermal Energies -699.753462 Eh
Sum of electronic and thermal Enthalpies -699.752518 Eh
Sum of electronic and thermal Free Energies -699.813829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4932 -10.8335 0.4489 10.8541

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1699 -99.0533 -90.2832 0.5045 1.4121 2.3605

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