GENERAL INFO

Title: 000081343
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50066
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: -815.629885822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8660 0.0239 -1.1368 7.9478

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1870 -109.6769 -94.6932 1.2560 11.5720 1.2846

JOB |

Energies

Energy Value Units
SCF Done: -815.629874377 Eh
Zero-point correction 0.216958 Eh
Thermal correction to Energy 0.232446 Eh
Thermal correction to Enthalpy 0.233390 Eh
Thermal correction to Gibbs Free Energy 0.172504 Eh
Sum of electronic and zero-point Energies -815.412917 Eh
Sum of electronic and thermal Energies -815.397428 Eh
Sum of electronic and thermal Enthalpies -815.396484 Eh
Sum of electronic and thermal Free Energies -815.457370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8757 1.0671 0.0120 7.9476

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9061 -94.3222 -109.7855 11.6437 0.0132 -0.0428

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