GENERAL INFO

Title: 000213486
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124792
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11Cl3N2O3S
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: -2499.68187132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0958 -4.8900 -4.1733 6.7617

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1483 -139.9639 -143.6352 -3.9081 -0.0770 0.7129

JOB |

Energies

Energy Value Units
SCF Done: -2499.68192582 Eh
Zero-point correction 0.201313 Eh
Thermal correction to Energy 0.222319 Eh
Thermal correction to Enthalpy 0.223263 Eh
Thermal correction to Gibbs Free Energy 0.149289 Eh
Sum of electronic and zero-point Energies -2499.480612 Eh
Sum of electronic and thermal Energies -2499.459607 Eh
Sum of electronic and thermal Enthalpies -2499.458663 Eh
Sum of electronic and thermal Free Energies -2499.532637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7920 4.6475 4.5727 6.7616

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1717 -137.8875 -144.0147 0.8187 -3.2442 1.5671

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