GENERAL INFO

Title: 000022350
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19160
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 N 4 O 1
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: -718.343043882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1126 -0.8935 -0.4143 8.1721

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0744 -91.2594 -101.9808 17.1651 -8.7891 -9.8339

JOB |

Energies

Energy Value Units
SCF Done: -718.343041757 Eh
Zero-point correction 0.190210 Eh
Thermal correction to Energy 0.205786 Eh
Thermal correction to Enthalpy 0.206730 Eh
Thermal correction to Gibbs Free Energy 0.145109 Eh
Sum of electronic and zero-point Energies -718.152832 Eh
Sum of electronic and thermal Energies -718.137255 Eh
Sum of electronic and thermal Enthalpies -718.136311 Eh
Sum of electronic and thermal Free Energies -718.197933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1394 0.7194 -0.1169 8.1719

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9659 -86.3716 -107.2876 18.9966 -2.4865 -2.8306

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