GENERAL INFO

Title: 000293758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190306
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12Cl3N5
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: -2079.14423618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3535 0.0397 -1.8725 1.9060

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2379 -131.1476 -126.1536 0.7209 0.6023 -1.8708

JOB |

Energies

Energy Value Units
SCF Done: -2079.14422587 Eh
Zero-point correction 0.223175 Eh
Thermal correction to Energy 0.242492 Eh
Thermal correction to Enthalpy 0.243436 Eh
Thermal correction to Gibbs Free Energy 0.174843 Eh
Sum of electronic and zero-point Energies -2078.921051 Eh
Sum of electronic and thermal Energies -2078.901734 Eh
Sum of electronic and thermal Enthalpies -2078.900790 Eh
Sum of electronic and thermal Free Energies -2078.969383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2888 0.5556 1.8006 1.9064

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4273 -129.9928 -127.2147 -0.1230 1.7969 2.6327

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