GENERAL INFO

Title: 000299841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187756
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: -741.875981762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7012 1.4156 -0.1261 3.0523

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7495 -88.3439 -94.9129 -1.6827 3.8588 2.9360

JOB |

Energies

Energy Value Units
SCF Done: -741.875933515 Eh
Zero-point correction 0.247964 Eh
Thermal correction to Energy 0.264562 Eh
Thermal correction to Enthalpy 0.265506 Eh
Thermal correction to Gibbs Free Energy 0.200926 Eh
Sum of electronic and zero-point Energies -741.627969 Eh
Sum of electronic and thermal Energies -741.611372 Eh
Sum of electronic and thermal Enthalpies -741.610427 Eh
Sum of electronic and thermal Free Energies -741.675008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8748 0.8590 0.5585 3.0519

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2797 -86.8368 -95.9239 -1.3206 4.2981 -0.8363

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