GENERAL INFO

Title: 000215771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127202
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: -741.982494712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4578 0.7387 -1.9860 4.0554

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5654 -97.0245 -91.9847 3.7008 8.1198 2.7545

JOB |

Energies

Energy Value Units
SCF Done: -741.982471548 Eh
Zero-point correction 0.251821 Eh
Thermal correction to Energy 0.267715 Eh
Thermal correction to Enthalpy 0.268659 Eh
Thermal correction to Gibbs Free Energy 0.206715 Eh
Sum of electronic and zero-point Energies -741.730650 Eh
Sum of electronic and thermal Energies -741.714757 Eh
Sum of electronic and thermal Enthalpies -741.713813 Eh
Sum of electronic and thermal Free Energies -741.775756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4941 1.0490 -1.7715 4.0556

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5100 -97.7968 -92.2324 2.3239 7.3429 1.9750

Report data Creative Commons License
This HTML file Creative Commons License