GENERAL INFO

Title: 000263860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167358
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11N3O2
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: -815.583766124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1402 0.3626 0.0004 1.1964

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3296 -90.5456 -108.9223 -1.7340 0.0007 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -815.583767816 Eh
Zero-point correction 0.217591 Eh
Thermal correction to Energy 0.231443 Eh
Thermal correction to Enthalpy 0.232387 Eh
Thermal correction to Gibbs Free Energy 0.175271 Eh
Sum of electronic and zero-point Energies -815.366177 Eh
Sum of electronic and thermal Energies -815.352325 Eh
Sum of electronic and thermal Enthalpies -815.351381 Eh
Sum of electronic and thermal Free Energies -815.408497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1433 0.3526 -0.0004 1.1964

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4925 -90.5355 -108.9224 1.7802 0.0008 -0.0009

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