GENERAL INFO

Title: 000033388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21893
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 19 N 5 O 2
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: -815.617238054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0112 3.7068 -0.0848 3.7078

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6798 -94.1986 -92.1231 0.1328 6.6409 0.2870

JOB |

Energies

Energy Value Units
SCF Done: -815.617240164 Eh
Zero-point correction 0.297680 Eh
Thermal correction to Energy 0.316497 Eh
Thermal correction to Enthalpy 0.317441 Eh
Thermal correction to Gibbs Free Energy 0.249925 Eh
Sum of electronic and zero-point Energies -815.319560 Eh
Sum of electronic and thermal Energies -815.300744 Eh
Sum of electronic and thermal Enthalpies -815.299799 Eh
Sum of electronic and thermal Free Energies -815.367315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0243 -3.7067 0.0845 3.7078

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5256 -94.8556 -92.2776 -0.0958 -6.7831 0.3079

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