GENERAL INFO

Title: 000207728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123374
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 Cl 2 N 1 O 3 P 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: -2096.20931754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8804 2.0152 3.5484 4.1747

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4729 -96.1120 -110.4021 -2.8000 -6.4108 -5.8957

JOB |

Energies

Energy Value Units
SCF Done: -2096.20943170 Eh
Zero-point correction 0.128777 Eh
Thermal correction to Energy 0.145190 Eh
Thermal correction to Enthalpy 0.146134 Eh
Thermal correction to Gibbs Free Energy 0.081392 Eh
Sum of electronic and zero-point Energies -2096.080655 Eh
Sum of electronic and thermal Energies -2096.064241 Eh
Sum of electronic and thermal Enthalpies -2096.063297 Eh
Sum of electronic and thermal Free Energies -2096.128039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2618 -1.1734 -3.9975 4.1744

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3918 -96.8129 -110.5348 -3.9256 -9.0578 -6.9733

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