GENERAL INFO

Title: 000023451
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16080
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: -815.520238491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0546 0.0954 0.1817 7.0576

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8405 -93.6655 -106.9615 3.8146 0.6318 0.5788

JOB |

Energies

Energy Value Units
SCF Done: -815.520223541 Eh
Zero-point correction 0.214987 Eh
Thermal correction to Energy 0.230554 Eh
Thermal correction to Enthalpy 0.231498 Eh
Thermal correction to Gibbs Free Energy 0.169680 Eh
Sum of electronic and zero-point Energies -815.305237 Eh
Sum of electronic and thermal Energies -815.289670 Eh
Sum of electronic and thermal Enthalpies -815.288726 Eh
Sum of electronic and thermal Free Energies -815.350543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0512 -0.2988 -0.0010 7.0576

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4920 -93.8556 -106.9749 4.4080 -0.0376 0.0043

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