GENERAL INFO

Title: 000251539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154934
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C2H2Cl4S
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: -2315.16443125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.7041 0.0003 0.7041

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4706 -76.9422 -76.2794 -0.0015 -3.1104 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2315.16442482 Eh
Zero-point correction 0.037903 Eh
Thermal correction to Energy 0.046904 Eh
Thermal correction to Enthalpy 0.047849 Eh
Thermal correction to Gibbs Free Energy 0.000759 Eh
Sum of electronic and zero-point Energies -2315.126522 Eh
Sum of electronic and thermal Energies -2315.117520 Eh
Sum of electronic and thermal Enthalpies -2315.116576 Eh
Sum of electronic and thermal Free Energies -2315.163666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.7041 0.0000 0.7041

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5475 -76.9234 -76.2023 0.0000 -3.0570 0.0000

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