GENERAL INFO

Title: 000211619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126038
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: -781.144997151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8680 -1.1107 -1.5115 4.2988

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3497 -89.0906 -101.4178 -2.7816 5.0142 2.2867

JOB |

Energies

Energy Value Units
SCF Done: -781.144953773 Eh
Zero-point correction 0.280418 Eh
Thermal correction to Energy 0.296901 Eh
Thermal correction to Enthalpy 0.297845 Eh
Thermal correction to Gibbs Free Energy 0.235356 Eh
Sum of electronic and zero-point Energies -780.864535 Eh
Sum of electronic and thermal Energies -780.848053 Eh
Sum of electronic and thermal Enthalpies -780.847109 Eh
Sum of electronic and thermal Free Energies -780.909598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1183 0.5785 1.0870 4.2985

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7233 -89.8757 -101.2977 2.7539 -5.5978 0.9282

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