GENERAL INFO

Title: 000217878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131264
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H17N5O
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: -701.128080277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3422 2.4364 2.7673 3.7029

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2404 -91.3752 -88.1164 8.1195 9.9934 -0.9770

JOB |

Energies

Energy Value Units
SCF Done: -701.128114439 Eh
Zero-point correction 0.265392 Eh
Thermal correction to Energy 0.281997 Eh
Thermal correction to Enthalpy 0.282941 Eh
Thermal correction to Gibbs Free Energy 0.219514 Eh
Sum of electronic and zero-point Energies -700.862722 Eh
Sum of electronic and thermal Energies -700.846117 Eh
Sum of electronic and thermal Enthalpies -700.845173 Eh
Sum of electronic and thermal Free Energies -700.908601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4020 1.2231 3.4719 3.7030

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7793 -87.8816 -91.4082 -5.0670 -11.8351 1.1121

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