GENERAL INFO

Title: 000030773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20618
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 Cl 1 N 6
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: -1138.35476881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8307 -2.2695 -3.0789 4.7585

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7848 -102.1953 -104.8038 22.4210 -6.4473 4.4187

JOB |

Energies

Energy Value Units
SCF Done: -1138.35477913 Eh
Zero-point correction 0.223353 Eh
Thermal correction to Energy 0.240387 Eh
Thermal correction to Enthalpy 0.241331 Eh
Thermal correction to Gibbs Free Energy 0.177488 Eh
Sum of electronic and zero-point Energies -1138.131426 Eh
Sum of electronic and thermal Energies -1138.114392 Eh
Sum of electronic and thermal Enthalpies -1138.113448 Eh
Sum of electronic and thermal Free Energies -1138.177291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5414 1.3234 2.8895 4.7584

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8006 -88.5786 -106.0420 -19.8436 8.0366 3.4803

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