GENERAL INFO

Title: 000288133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184379
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H17N3O3
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: -780.214049570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6641 -5.1649 0.1012 5.8124

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7969 -103.5245 -95.1435 24.9063 -0.8964 -0.5300

JOB |

Energies

Energy Value Units
SCF Done: -780.214042886 Eh
Zero-point correction 0.271194 Eh
Thermal correction to Energy 0.288359 Eh
Thermal correction to Enthalpy 0.289303 Eh
Thermal correction to Gibbs Free Energy 0.222962 Eh
Sum of electronic and zero-point Energies -779.942848 Eh
Sum of electronic and thermal Energies -779.925684 Eh
Sum of electronic and thermal Enthalpies -779.924740 Eh
Sum of electronic and thermal Free Energies -779.991081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6139 5.1914 0.0401 5.8125

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2418 -102.9423 -95.1730 25.2124 0.5059 0.0330

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