GENERAL INFO

Title: 000096573
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64186
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 17 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: -553.807776539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7515 -2.2462 2.6808 5.1290

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2985 -69.5553 -74.8803 4.8917 -3.7362 3.8744

JOB |

Energies

Energy Value Units
SCF Done: -553.807809500 Eh
Zero-point correction 0.254339 Eh
Thermal correction to Energy 0.267047 Eh
Thermal correction to Enthalpy 0.267991 Eh
Thermal correction to Gibbs Free Energy 0.216099 Eh
Sum of electronic and zero-point Energies -553.553470 Eh
Sum of electronic and thermal Energies -553.540762 Eh
Sum of electronic and thermal Enthalpies -553.539818 Eh
Sum of electronic and thermal Free Energies -553.591710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9375 -2.2160 2.4276 5.1291

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9245 -69.4730 -74.4263 4.8667 -3.5538 3.7288

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