GENERAL INFO

Title: 000286588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191121
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17N3O2
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: -781.180958196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7069 2.3344 -1.0349 2.6496

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9316 -102.5139 -104.7235 -10.8680 -6.5963 0.0257

JOB |

Energies

Energy Value Units
SCF Done: -781.180956163 Eh
Zero-point correction 0.279074 Eh
Thermal correction to Energy 0.295741 Eh
Thermal correction to Enthalpy 0.296685 Eh
Thermal correction to Gibbs Free Energy 0.234133 Eh
Sum of electronic and zero-point Energies -780.901882 Eh
Sum of electronic and thermal Energies -780.885215 Eh
Sum of electronic and thermal Enthalpies -780.884271 Eh
Sum of electronic and thermal Free Energies -780.946824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8332 2.5114 0.1346 2.6494

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7444 -103.5183 -105.3632 4.6795 -7.8314 -0.0866

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