GENERAL INFO

Title: 000263854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167364
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13N3O
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: -741.645610943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6040 -0.4138 0.1266 2.6397

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4460 -86.5896 -105.9200 13.0674 -2.1154 -1.1913

JOB |

Energies

Energy Value Units
SCF Done: -741.645644332 Eh
Zero-point correction 0.235360 Eh
Thermal correction to Energy 0.250211 Eh
Thermal correction to Enthalpy 0.251155 Eh
Thermal correction to Gibbs Free Energy 0.192229 Eh
Sum of electronic and zero-point Energies -741.410284 Eh
Sum of electronic and thermal Energies -741.395433 Eh
Sum of electronic and thermal Enthalpies -741.394489 Eh
Sum of electronic and thermal Free Energies -741.453415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6288 -0.2357 0.0071 2.6394

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4479 -88.3202 -106.0653 -12.0313 0.0203 -0.0054

Report data Creative Commons License
This HTML file Creative Commons License