GENERAL INFO

Title: 000035116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26652
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 N 5 O 1
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: -739.280311930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2774 -3.1560 -0.1087 3.4064

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7922 -87.1818 -96.2782 -5.6609 0.1966 -1.5969

JOB |

Energies

Energy Value Units
SCF Done: -739.280323187 Eh
Zero-point correction 0.271398 Eh
Thermal correction to Energy 0.289274 Eh
Thermal correction to Enthalpy 0.290218 Eh
Thermal correction to Gibbs Free Energy 0.222229 Eh
Sum of electronic and zero-point Energies -739.008925 Eh
Sum of electronic and thermal Energies -738.991049 Eh
Sum of electronic and thermal Enthalpies -738.990105 Eh
Sum of electronic and thermal Free Energies -739.058095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2200 3.1789 -0.0982 3.4063

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6810 -87.8202 -96.2718 -5.6801 -0.1528 1.5179

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