GENERAL INFO

Title: 000231364
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140146
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H13N3O
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: -475.289995857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9949 6.0744 -0.0012 6.1554

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2663 -60.8668 -63.1813 -13.5160 0.0054 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -475.289996251 Eh
Zero-point correction 0.192321 Eh
Thermal correction to Energy 0.204957 Eh
Thermal correction to Enthalpy 0.205901 Eh
Thermal correction to Gibbs Free Energy 0.153050 Eh
Sum of electronic and zero-point Energies -475.097676 Eh
Sum of electronic and thermal Energies -475.085039 Eh
Sum of electronic and thermal Enthalpies -475.084095 Eh
Sum of electronic and thermal Free Energies -475.136947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8688 6.0938 -0.0012 6.1554

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8090 -62.1718 -63.1814 -13.7011 0.0054 -0.0017

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