GENERAL INFO

Title: 000047295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30410
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 N 6 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: -869.740541538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4804 0.7636 -1.0096 1.3539

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4626 -92.8586 -111.5659 -2.5619 2.2498 2.7521

JOB |

Energies

Energy Value Units
SCF Done: -869.740589291 Eh
Zero-point correction 0.291206 Eh
Thermal correction to Energy 0.311700 Eh
Thermal correction to Enthalpy 0.312644 Eh
Thermal correction to Gibbs Free Energy 0.240712 Eh
Sum of electronic and zero-point Energies -869.449383 Eh
Sum of electronic and thermal Energies -869.428890 Eh
Sum of electronic and thermal Enthalpies -869.427945 Eh
Sum of electronic and thermal Free Energies -869.499878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5384 0.7993 -0.9517 1.3544

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8053 -92.9772 -111.0478 -2.9616 2.7060 3.6677

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