GENERAL INFO

Title: 000022224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13815
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 19 N 5 O 2
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: -815.631587071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0295 5.3606 -0.0891 5.3614

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7929 -80.5263 -103.2281 0.1890 0.2431 0.3197

JOB |

Energies

Energy Value Units
SCF Done: -815.631586708 Eh
Zero-point correction 0.298420 Eh
Thermal correction to Energy 0.315737 Eh
Thermal correction to Enthalpy 0.316682 Eh
Thermal correction to Gibbs Free Energy 0.251513 Eh
Sum of electronic and zero-point Energies -815.333166 Eh
Sum of electronic and thermal Energies -815.315849 Eh
Sum of electronic and thermal Enthalpies -815.314905 Eh
Sum of electronic and thermal Free Energies -815.380073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 -5.3608 0.0806 5.3614

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7938 -82.2032 -103.2266 -0.0042 -0.2442 0.3509

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