GENERAL INFO

Title: 000252316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154379
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14Cl3NS
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: -2259.54404556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3599 0.1294 0.0964 7.3617

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9552 -118.1171 -127.1220 -1.5293 -3.8025 -4.2382

JOB |

Energies

Energy Value Units
SCF Done: -2259.54404102 Eh
Zero-point correction 0.225844 Eh
Thermal correction to Energy 0.244160 Eh
Thermal correction to Enthalpy 0.245104 Eh
Thermal correction to Gibbs Free Energy 0.177102 Eh
Sum of electronic and zero-point Energies -2259.318197 Eh
Sum of electronic and thermal Energies -2259.299881 Eh
Sum of electronic and thermal Enthalpies -2259.298937 Eh
Sum of electronic and thermal Free Energies -2259.366939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3581 0.1283 0.1903 7.3616

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1488 -118.0548 -127.1261 -1.4685 -3.4205 -4.1601

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