GENERAL INFO

Title: 000217029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125826
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15N3O2
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: -741.907446042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1123 0.3189 -0.2384 0.4137

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0885 -91.1612 -94.4759 0.3162 -0.5296 -4.4676

JOB |

Energies

Energy Value Units
SCF Done: -741.907542012 Eh
Zero-point correction 0.252409 Eh
Thermal correction to Energy 0.266853 Eh
Thermal correction to Enthalpy 0.267797 Eh
Thermal correction to Gibbs Free Energy 0.211083 Eh
Sum of electronic and zero-point Energies -741.655133 Eh
Sum of electronic and thermal Energies -741.640689 Eh
Sum of electronic and thermal Enthalpies -741.639745 Eh
Sum of electronic and thermal Free Energies -741.696459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1336 0.3716 0.1224 0.4134

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0406 -88.8543 -96.8773 -0.1603 -0.8068 2.4152

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