GENERAL INFO

Title: 000286746
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185361
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12Cl2N2O2S
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: -2155.39357707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1688 4.2102 3.7958 8.3779

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6173 -159.5473 -148.7296 -27.1867 -3.1720 -7.1509

JOB |

Energies

Energy Value Units
SCF Done: -2155.39354437 Eh
Zero-point correction 0.233191 Eh
Thermal correction to Energy 0.255901 Eh
Thermal correction to Enthalpy 0.256845 Eh
Thermal correction to Gibbs Free Energy 0.177270 Eh
Sum of electronic and zero-point Energies -2155.160354 Eh
Sum of electronic and thermal Energies -2155.137643 Eh
Sum of electronic and thermal Enthalpies -2155.136699 Eh
Sum of electronic and thermal Free Energies -2155.216274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5142 4.0766 3.3373 8.3780

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.3766 -165.6451 -147.2016 -29.0884 1.2169 -3.6607

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