GENERAL INFO

Title: 000033027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22116
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: -815.583422289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7355 -0.1751 0.8144 6.7868

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1914 -96.7968 -100.3018 -10.4561 4.5793 -4.5672

JOB |

Energies

Energy Value Units
SCF Done: -815.583431492 Eh
Zero-point correction 0.216378 Eh
Thermal correction to Energy 0.231684 Eh
Thermal correction to Enthalpy 0.232628 Eh
Thermal correction to Gibbs Free Energy 0.173327 Eh
Sum of electronic and zero-point Energies -815.367053 Eh
Sum of electronic and thermal Energies -815.351747 Eh
Sum of electronic and thermal Enthalpies -815.350803 Eh
Sum of electronic and thermal Free Energies -815.410104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7543 -0.3972 -0.5348 6.7870

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7919 -94.9897 -102.0615 11.2749 1.0732 3.5999

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