GENERAL INFO

Title: 000205685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124594
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: -781.166962599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1866 -4.7889 -2.7654 5.5332

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4127 -96.0511 -103.7832 9.4822 -4.9002 3.9347

JOB |

Energies

Energy Value Units
SCF Done: -781.166938047 Eh
Zero-point correction 0.280796 Eh
Thermal correction to Energy 0.297515 Eh
Thermal correction to Enthalpy 0.298459 Eh
Thermal correction to Gibbs Free Energy 0.233825 Eh
Sum of electronic and zero-point Energies -780.886142 Eh
Sum of electronic and thermal Energies -780.869423 Eh
Sum of electronic and thermal Enthalpies -780.868479 Eh
Sum of electronic and thermal Free Energies -780.933114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1257 -5.3705 1.3253 5.5330

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2730 -95.1159 -105.4844 -8.1409 -7.0565 -1.3195

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