GENERAL INFO

Title: 000190424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116423
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 19 N 5 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: -778.580038543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0485 -4.4742 0.8954 4.5631

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9465 -91.9444 -102.7645 1.5390 -0.9217 -1.2558

JOB |

Energies

Energy Value Units
SCF Done: -778.580037846 Eh
Zero-point correction 0.300403 Eh
Thermal correction to Energy 0.319321 Eh
Thermal correction to Enthalpy 0.320266 Eh
Thermal correction to Gibbs Free Energy 0.249427 Eh
Sum of electronic and zero-point Energies -778.279635 Eh
Sum of electronic and thermal Energies -778.260716 Eh
Sum of electronic and thermal Enthalpies -778.259772 Eh
Sum of electronic and thermal Free Energies -778.330611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0622 -4.4874 0.8257 4.5631

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9766 -91.3721 -102.8007 1.8808 -1.0740 -1.1079

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