GENERAL INFO

Title: 000100264
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81653
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 N 3 O 2
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: -815.693566959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7576 -0.2161 0.0038 7.7606

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3807 -108.3185 -105.6348 10.0537 -0.0173 0.0025

JOB |

Energies

Energy Value Units
SCF Done: -815.693566455 Eh
Zero-point correction 0.219555 Eh
Thermal correction to Energy 0.234142 Eh
Thermal correction to Enthalpy 0.235086 Eh
Thermal correction to Gibbs Free Energy 0.178245 Eh
Sum of electronic and zero-point Energies -815.474012 Eh
Sum of electronic and thermal Energies -815.459424 Eh
Sum of electronic and thermal Enthalpies -815.458480 Eh
Sum of electronic and thermal Free Energies -815.515321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7561 -0.2646 -0.0038 7.7606

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1682 -108.4290 -105.6348 -9.7555 -0.0175 -0.0025

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