GENERAL INFO

Title: 000128724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67590
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 Cl 1 N 6 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: -1287.40726148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0798 2.6265 2.7943 4.3626

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6435 -122.6439 -109.7339 -5.9125 -12.1719 -0.7795

JOB |

Energies

Energy Value Units
SCF Done: -1287.40723584 Eh
Zero-point correction 0.209745 Eh
Thermal correction to Energy 0.227501 Eh
Thermal correction to Enthalpy 0.228446 Eh
Thermal correction to Gibbs Free Energy 0.161034 Eh
Sum of electronic and zero-point Energies -1287.197491 Eh
Sum of electronic and thermal Energies -1287.179734 Eh
Sum of electronic and thermal Enthalpies -1287.178790 Eh
Sum of electronic and thermal Free Energies -1287.246202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0444 2.2677 3.1159 4.3624

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6116 -122.4496 -109.6570 -5.3426 -13.6606 -2.3471

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