GENERAL INFO

Title: 000124748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90608
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 N 4 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: -685.190704722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8621 1.1694 -3.6379 6.9975

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5475 -99.8259 -87.1730 -1.7021 -8.3505 0.1442

JOB |

Energies

Energy Value Units
SCF Done: -685.190699958 Eh
Zero-point correction 0.279616 Eh
Thermal correction to Energy 0.296213 Eh
Thermal correction to Enthalpy 0.297157 Eh
Thermal correction to Gibbs Free Energy 0.231646 Eh
Sum of electronic and zero-point Energies -684.911084 Eh
Sum of electronic and thermal Energies -684.894487 Eh
Sum of electronic and thermal Enthalpies -684.893543 Eh
Sum of electronic and thermal Free Energies -684.959054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8248 1.2663 3.6654 6.9976

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2089 -99.8657 -87.4384 1.1960 -9.4067 -0.3615

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