GENERAL INFO

Title: 000086458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58556
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 Cl 2 N 2 O 2 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: -1927.11050253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9171 0.5142 -4.1349 5.0864

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7140 -120.0049 -121.4080 -3.4872 12.1268 0.2011

JOB |

Energies

Energy Value Units
SCF Done: -1927.11053183 Eh
Zero-point correction 0.202158 Eh
Thermal correction to Energy 0.220455 Eh
Thermal correction to Enthalpy 0.221399 Eh
Thermal correction to Gibbs Free Energy 0.155050 Eh
Sum of electronic and zero-point Energies -1926.908373 Eh
Sum of electronic and thermal Energies -1926.890077 Eh
Sum of electronic and thermal Enthalpies -1926.889132 Eh
Sum of electronic and thermal Free Energies -1926.955482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5865 -0.5860 4.3399 5.0861

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1244 -119.8866 -123.8127 4.3427 -11.1267 0.4518

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