GENERAL INFO

Title: 000097206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63739
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 Cl 2 N 5
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: -1617.35866115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9181 -0.3654 0.1677 4.9345

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8668 -112.3115 -123.2553 -1.3107 1.2730 -0.4084

JOB |

Energies

Energy Value Units
SCF Done: -1617.35865897 Eh
Zero-point correction 0.189148 Eh
Thermal correction to Energy 0.205426 Eh
Thermal correction to Enthalpy 0.206370 Eh
Thermal correction to Gibbs Free Energy 0.142921 Eh
Sum of electronic and zero-point Energies -1617.169511 Eh
Sum of electronic and thermal Energies -1617.153233 Eh
Sum of electronic and thermal Enthalpies -1617.152289 Eh
Sum of electronic and thermal Free Energies -1617.215738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9250 -0.3070 -0.0029 4.9345

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1255 -112.3041 -123.3020 -1.2391 -0.1020 -0.1593

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