GENERAL INFO

Title: 000295280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185575
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: -781.240815685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4006 3.3291 -0.6428 4.1544

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4793 -98.3531 -104.7781 -4.4751 6.8522 1.5263

JOB |

Energies

Energy Value Units
SCF Done: -781.240810224 Eh
Zero-point correction 0.279917 Eh
Thermal correction to Energy 0.296450 Eh
Thermal correction to Enthalpy 0.297394 Eh
Thermal correction to Gibbs Free Energy 0.233983 Eh
Sum of electronic and zero-point Energies -780.960893 Eh
Sum of electronic and thermal Energies -780.944361 Eh
Sum of electronic and thermal Enthalpies -780.943417 Eh
Sum of electronic and thermal Free Energies -781.006827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4625 3.3410 0.1854 4.1546

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5208 -99.4096 -104.9443 5.3585 4.6628 -2.8664

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