GENERAL INFO

Title: 000091299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59171
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: -704.998389552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3726 -3.1259 1.2408 4.1158

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5777 -97.6663 -93.2916 0.1059 4.3793 11.8946

JOB |

Energies

Energy Value Units
SCF Done: -704.998356095 Eh
Zero-point correction 0.259702 Eh
Thermal correction to Energy 0.277892 Eh
Thermal correction to Enthalpy 0.278836 Eh
Thermal correction to Gibbs Free Energy 0.212166 Eh
Sum of electronic and zero-point Energies -704.738654 Eh
Sum of electronic and thermal Energies -704.720464 Eh
Sum of electronic and thermal Enthalpies -704.719520 Eh
Sum of electronic and thermal Free Energies -704.786190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5695 -2.6163 1.8687 4.1157

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9975 -92.7992 -98.4734 1.8442 3.2394 12.2279

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