GENERAL INFO

Title: 000162022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100402
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 N 5 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: -772.585484327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0040 -4.5904 1.4906 4.9297

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9625 -100.3652 -103.0207 -6.3781 2.3816 -0.3760

JOB |

Energies

Energy Value Units
SCF Done: -772.585442999 Eh
Zero-point correction 0.193111 Eh
Thermal correction to Energy 0.206205 Eh
Thermal correction to Enthalpy 0.207149 Eh
Thermal correction to Gibbs Free Energy 0.152462 Eh
Sum of electronic and zero-point Energies -772.392332 Eh
Sum of electronic and thermal Energies -772.379238 Eh
Sum of electronic and thermal Enthalpies -772.378294 Eh
Sum of electronic and thermal Free Energies -772.432981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0209 -4.8229 0.0211 4.9298

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0724 -100.0455 -102.9894 -7.0166 -0.0203 0.0806

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