GENERAL INFO

Title: 000041648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27262
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 N 3 O 2
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: -705.019009090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4928 7.7502 -0.0110 7.7659

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1277 -95.0255 -91.8518 10.9464 -0.0164 0.0409

JOB |

Energies

Energy Value Units
SCF Done: -705.019011434 Eh
Zero-point correction 0.263238 Eh
Thermal correction to Energy 0.279762 Eh
Thermal correction to Enthalpy 0.280707 Eh
Thermal correction to Gibbs Free Energy 0.216411 Eh
Sum of electronic and zero-point Energies -704.755774 Eh
Sum of electronic and thermal Energies -704.739249 Eh
Sum of electronic and thermal Enthalpies -704.738305 Eh
Sum of electronic and thermal Free Energies -704.802600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5690 7.7450 0.0131 7.7659

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9129 -95.7759 -91.8517 10.6455 -0.0031 -0.0116

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