GENERAL INFO

Title: 000031130
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20401
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 21 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: -779.735983000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0012 11.6442 0.0038 11.6442

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2521 -121.3438 -103.8013 -0.0052 1.9957 -0.0091

JOB |

Energies

Energy Value Units
SCF Done: -779.735979550 Eh
Zero-point correction 0.322035 Eh
Thermal correction to Energy 0.341686 Eh
Thermal correction to Enthalpy 0.342631 Eh
Thermal correction to Gibbs Free Energy 0.272617 Eh
Sum of electronic and zero-point Energies -779.413945 Eh
Sum of electronic and thermal Energies -779.394293 Eh
Sum of electronic and thermal Enthalpies -779.393349 Eh
Sum of electronic and thermal Free Energies -779.463362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -11.6442 -0.0005 11.6442

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2344 -124.8634 -103.8191 0.0003 -1.9064 -0.0005

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