GENERAL INFO

Title: 000153920
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97980
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: -815.634902558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2179 3.7875 0.1487 4.3917

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1073 -109.8693 -100.2539 -1.3120 0.2582 -0.8747

JOB |

Energies

Energy Value Units
SCF Done: -815.634864653 Eh
Zero-point correction 0.297315 Eh
Thermal correction to Energy 0.316648 Eh
Thermal correction to Enthalpy 0.317592 Eh
Thermal correction to Gibbs Free Energy 0.249824 Eh
Sum of electronic and zero-point Energies -815.337550 Eh
Sum of electronic and thermal Energies -815.318217 Eh
Sum of electronic and thermal Enthalpies -815.317272 Eh
Sum of electronic and thermal Free Energies -815.385041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1019 3.8555 -0.0706 4.3918

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1788 -109.2227 -100.1829 -2.2987 0.4335 -0.3827

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