GENERAL INFO

Title: 000244395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149262
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: -741.905049360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3333 -6.8566 -0.4204 6.8775

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3857 -93.1365 -99.3520 15.0023 0.7231 -0.8815

JOB |

Energies

Energy Value Units
SCF Done: -741.905029876 Eh
Zero-point correction 0.248473 Eh
Thermal correction to Energy 0.265472 Eh
Thermal correction to Enthalpy 0.266416 Eh
Thermal correction to Gibbs Free Energy 0.202005 Eh
Sum of electronic and zero-point Energies -741.656556 Eh
Sum of electronic and thermal Energies -741.639558 Eh
Sum of electronic and thermal Enthalpies -741.638614 Eh
Sum of electronic and thermal Free Energies -741.703025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3881 6.8621 0.2514 6.8777

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1388 -94.1877 -99.1855 14.7620 0.5355 0.5779

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