GENERAL INFO

Title: 000124574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90728
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 Cl 2 N 2 O 1 S 1
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: -2041.15570490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3225 3.6417 3.8212 8.2364

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5066 -143.0444 -140.8515 15.7751 14.4071 -2.1450

JOB |

Energies

Energy Value Units
SCF Done: -2041.15570361 Eh
Zero-point correction 0.204533 Eh
Thermal correction to Energy 0.223135 Eh
Thermal correction to Enthalpy 0.224079 Eh
Thermal correction to Gibbs Free Energy 0.155342 Eh
Sum of electronic and zero-point Energies -2040.951170 Eh
Sum of electronic and thermal Energies -2040.932569 Eh
Sum of electronic and thermal Enthalpies -2040.931625 Eh
Sum of electronic and thermal Free Energies -2041.000361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9580 -5.6867 0.0770 8.2366

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1280 -141.4386 -139.6784 24.6924 -0.4079 0.1307

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