GENERAL INFO

Title: 000248312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150655
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: -741.920745531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8747 -1.7665 3.2025 3.7605

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5805 -94.2801 -94.9542 -4.7165 1.4084 -0.9269

JOB |

Energies

Energy Value Units
SCF Done: -741.920726177 Eh
Zero-point correction 0.250400 Eh
Thermal correction to Energy 0.267030 Eh
Thermal correction to Enthalpy 0.267975 Eh
Thermal correction to Gibbs Free Energy 0.203925 Eh
Sum of electronic and zero-point Energies -741.670326 Eh
Sum of electronic and thermal Energies -741.653696 Eh
Sum of electronic and thermal Enthalpies -741.652752 Eh
Sum of electronic and thermal Free Energies -741.716801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4263 -1.5329 -3.4074 3.7605

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9960 -93.3895 -94.2452 5.0486 2.1044 1.8545

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