GENERAL INFO

Title: 000033379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21877
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 19 N 5
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: -665.368638295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0453 -2.9298 -0.0660 2.9309

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0450 -90.4116 -92.4942 0.3109 -0.1516 -0.2554

JOB |

Energies

Energy Value Units
SCF Done: -665.368636560 Eh
Zero-point correction 0.290122 Eh
Thermal correction to Energy 0.305106 Eh
Thermal correction to Enthalpy 0.306050 Eh
Thermal correction to Gibbs Free Energy 0.247110 Eh
Sum of electronic and zero-point Energies -665.078515 Eh
Sum of electronic and thermal Energies -665.063530 Eh
Sum of electronic and thermal Enthalpies -665.062586 Eh
Sum of electronic and thermal Free Energies -665.121526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0081 -2.9303 0.0622 2.9310

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0396 -91.2479 -92.4929 -0.1335 -0.1654 0.2528

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