GENERAL INFO

Title: 000015359
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12498
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 17 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: -701.254368184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2205 2.9685 -0.0442 3.2099

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9607 -88.9903 -91.6978 -5.8479 1.0179 -0.1458

JOB |

Energies

Energy Value Units
SCF Done: -701.254367078 Eh
Zero-point correction 0.266561 Eh
Thermal correction to Energy 0.283465 Eh
Thermal correction to Enthalpy 0.284409 Eh
Thermal correction to Gibbs Free Energy 0.220621 Eh
Sum of electronic and zero-point Energies -700.987806 Eh
Sum of electronic and thermal Energies -700.970902 Eh
Sum of electronic and thermal Enthalpies -700.969958 Eh
Sum of electronic and thermal Free Energies -701.033746 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1962 -2.9786 -0.0099 3.2099

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9770 -89.3815 -91.6933 5.8958 -1.0237 -0.0999

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