GENERAL INFO

Title: 000228931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141954
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H17N3O2
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: -705.035386531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6346 -1.1098 -1.3523 3.1625

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4187 -89.3126 -89.0592 -15.5161 3.9712 0.9383

JOB |

Energies

Energy Value Units
SCF Done: -705.035397786 Eh
Zero-point correction 0.267399 Eh
Thermal correction to Energy 0.283435 Eh
Thermal correction to Enthalpy 0.284379 Eh
Thermal correction to Gibbs Free Energy 0.221969 Eh
Sum of electronic and zero-point Energies -704.767999 Eh
Sum of electronic and thermal Energies -704.751963 Eh
Sum of electronic and thermal Enthalpies -704.751019 Eh
Sum of electronic and thermal Free Energies -704.813429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6166 -1.2396 -1.2726 3.1627

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0589 -89.2697 -89.5831 -14.6920 6.4299 1.0187

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