GENERAL INFO

Title: 000250375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157317
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15N3O
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: -628.749349503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0977 -2.1036 0.5149 4.6348

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2999 -84.4834 -87.2457 18.6427 -2.5322 -0.0874

JOB |

Energies

Energy Value Units
SCF Done: -628.749351895 Eh
Zero-point correction 0.241277 Eh
Thermal correction to Energy 0.256020 Eh
Thermal correction to Enthalpy 0.256964 Eh
Thermal correction to Gibbs Free Energy 0.197462 Eh
Sum of electronic and zero-point Energies -628.508075 Eh
Sum of electronic and thermal Energies -628.493332 Eh
Sum of electronic and thermal Enthalpies -628.492388 Eh
Sum of electronic and thermal Free Energies -628.551890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0836 -2.1535 0.4113 4.6349

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3790 -84.7583 -87.2094 18.9677 -1.9871 -0.1416

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