GENERAL INFO

Title: 000254620
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157170
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11N3O3
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: -890.858029481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2790 -1.4372 0.5835 4.5514

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1905 -121.2050 -106.8648 3.2989 5.8436 -9.6546

JOB |

Energies

Energy Value Units
SCF Done: -890.858018644 Eh
Zero-point correction 0.225272 Eh
Thermal correction to Energy 0.240686 Eh
Thermal correction to Enthalpy 0.241630 Eh
Thermal correction to Gibbs Free Energy 0.180206 Eh
Sum of electronic and zero-point Energies -890.632747 Eh
Sum of electronic and thermal Energies -890.617333 Eh
Sum of electronic and thermal Enthalpies -890.616389 Eh
Sum of electronic and thermal Free Energies -890.677813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3805 0.7246 -1.0005 4.5514

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1158 -126.7711 -101.8302 -4.9936 -3.3403 -0.4663

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