GENERAL INFO

Title: 000056191
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36647
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: -705.004238546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8272 -0.4733 -0.7676 2.9675

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6331 -88.7177 -92.4157 -12.1780 -12.7742 -1.0752

JOB |

Energies

Energy Value Units
SCF Done: -705.004240605 Eh
Zero-point correction 0.263640 Eh
Thermal correction to Energy 0.279875 Eh
Thermal correction to Enthalpy 0.280819 Eh
Thermal correction to Gibbs Free Energy 0.217049 Eh
Sum of electronic and zero-point Energies -704.740601 Eh
Sum of electronic and thermal Energies -704.724365 Eh
Sum of electronic and thermal Enthalpies -704.723421 Eh
Sum of electronic and thermal Free Energies -704.787191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8486 -0.4658 -0.6886 2.9674

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6199 -88.9225 -93.0689 -12.3624 -12.1853 -1.5511

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