GENERAL INFO

Title: 000041015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27683
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 19 N 5 O 3
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: -928.764889535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0287 6.1703 0.0386 6.1705

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3724 -113.5275 -115.7430 4.7927 16.2183 2.9051

JOB |

Energies

Energy Value Units
SCF Done: -928.764878371 Eh
Zero-point correction 0.306733 Eh
Thermal correction to Energy 0.328045 Eh
Thermal correction to Enthalpy 0.328989 Eh
Thermal correction to Gibbs Free Energy 0.252363 Eh
Sum of electronic and zero-point Energies -928.458146 Eh
Sum of electronic and thermal Energies -928.436833 Eh
Sum of electronic and thermal Enthalpies -928.435889 Eh
Sum of electronic and thermal Free Energies -928.512516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0661 6.1621 -0.3141 6.1704

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3005 -115.0142 -115.9964 4.9857 16.0629 2.7471

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