GENERAL INFO

Title: 000298086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188685
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H17N3O2
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: -667.032239923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1646 -0.8297 -1.5670 2.7981

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7691 -100.1676 -83.7004 -5.0711 1.0166 1.6833

JOB |

Energies

Energy Value Units
SCF Done: -667.032279268 Eh
Zero-point correction 0.260028 Eh
Thermal correction to Energy 0.276028 Eh
Thermal correction to Enthalpy 0.276972 Eh
Thermal correction to Gibbs Free Energy 0.215807 Eh
Sum of electronic and zero-point Energies -666.772252 Eh
Sum of electronic and thermal Energies -666.756251 Eh
Sum of electronic and thermal Enthalpies -666.755307 Eh
Sum of electronic and thermal Free Energies -666.816473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1627 -0.4545 1.7167 2.7983

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5960 -100.0829 -83.9367 5.4183 -0.0895 2.1165

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