GENERAL INFO

Title: 000260835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159218
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15Cl2NO3S
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: -2063.49773044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3077 3.7973 -1.2501 4.6160

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8483 -141.9326 -135.8424 1.3499 -2.4024 2.6577

JOB |

Energies

Energy Value Units
SCF Done: -2063.49773659 Eh
Zero-point correction 0.249017 Eh
Thermal correction to Energy 0.270883 Eh
Thermal correction to Enthalpy 0.271827 Eh
Thermal correction to Gibbs Free Energy 0.195145 Eh
Sum of electronic and zero-point Energies -2063.248719 Eh
Sum of electronic and thermal Energies -2063.226854 Eh
Sum of electronic and thermal Enthalpies -2063.225909 Eh
Sum of electronic and thermal Free Energies -2063.302592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0199 -3.9118 -1.3885 4.6163

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8611 -142.2388 -135.7549 -1.0485 1.6411 -2.6878

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