GENERAL INFO

Title: 000039444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26288
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 N 3 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: -628.708934659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2436 -0.0235 -1.2370 3.4716

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1461 -76.7187 -82.0559 5.3483 -5.3286 -0.1162

JOB |

Energies

Energy Value Units
SCF Done: -628.708957974 Eh
Zero-point correction 0.240387 Eh
Thermal correction to Energy 0.255091 Eh
Thermal correction to Enthalpy 0.256035 Eh
Thermal correction to Gibbs Free Energy 0.197282 Eh
Sum of electronic and zero-point Energies -628.468571 Eh
Sum of electronic and thermal Energies -628.453867 Eh
Sum of electronic and thermal Enthalpies -628.452923 Eh
Sum of electronic and thermal Free Energies -628.511676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1725 0.6237 -1.2637 3.4714

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8072 -76.2994 -81.0398 7.5585 -3.6978 1.1312

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