GENERAL INFO

Title: 000241550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146412
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H17N3O5
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: -892.495195803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0250 -1.3712 -0.4696 3.3543

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9092 -112.3336 -102.7875 -0.5958 -7.4693 12.3695

JOB |

Energies

Energy Value Units
SCF Done: -892.495188605 Eh
Zero-point correction 0.274524 Eh
Thermal correction to Energy 0.293619 Eh
Thermal correction to Enthalpy 0.294564 Eh
Thermal correction to Gibbs Free Energy 0.224936 Eh
Sum of electronic and zero-point Energies -892.220664 Eh
Sum of electronic and thermal Energies -892.201569 Eh
Sum of electronic and thermal Enthalpies -892.200625 Eh
Sum of electronic and thermal Free Energies -892.270253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3153 3.3047 0.4779 3.3539

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1183 -106.3700 -98.0591 -3.5269 12.0953 -1.4197

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