GENERAL INFO

Title: 000138636
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71937
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 N 3 O 2
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: -779.990764580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1061 -5.7870 0.2809 5.7948

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4141 -98.7515 -98.7495 -0.3168 -0.2419 -4.2975

JOB |

Energies

Energy Value Units
SCF Done: -779.990709215 Eh
Zero-point correction 0.255986 Eh
Thermal correction to Energy 0.272912 Eh
Thermal correction to Enthalpy 0.273856 Eh
Thermal correction to Gibbs Free Energy 0.212311 Eh
Sum of electronic and zero-point Energies -779.734723 Eh
Sum of electronic and thermal Energies -779.717798 Eh
Sum of electronic and thermal Enthalpies -779.716853 Eh
Sum of electronic and thermal Free Energies -779.778399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0066 -5.6450 1.3100 5.7950

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4035 -95.9638 -101.0928 0.0020 0.0109 3.7730

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