GENERAL INFO

Title: 000035115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26660
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: -779.758794447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1342 -2.8326 0.0132 3.0513

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9949 -93.3657 -104.0386 -5.5046 -0.0054 0.0159

JOB |

Energies

Energy Value Units
SCF Done: -779.758796547 Eh
Zero-point correction 0.322737 Eh
Thermal correction to Energy 0.340760 Eh
Thermal correction to Enthalpy 0.341704 Eh
Thermal correction to Gibbs Free Energy 0.275576 Eh
Sum of electronic and zero-point Energies -779.436059 Eh
Sum of electronic and thermal Energies -779.418037 Eh
Sum of electronic and thermal Enthalpies -779.417092 Eh
Sum of electronic and thermal Free Energies -779.483221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2069 2.8023 0.0125 3.0512

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1361 -93.3709 -104.0386 -5.6289 -0.0003 -0.0134

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