GENERAL INFO

Title: 000224991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130541
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: -2315.15811982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4500 -1.0715 -0.0061 1.1622

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2142 -75.4724 -76.5228 3.1778 0.0376 -0.0084

JOB |

Energies

Energy Value Units
SCF Done: -2315.15811541 Eh
Zero-point correction 0.037112 Eh
Thermal correction to Energy 0.045494 Eh
Thermal correction to Enthalpy 0.046438 Eh
Thermal correction to Gibbs Free Energy 0.001619 Eh
Sum of electronic and zero-point Energies -2315.121003 Eh
Sum of electronic and thermal Energies -2315.112621 Eh
Sum of electronic and thermal Enthalpies -2315.111677 Eh
Sum of electronic and thermal Free Energies -2315.156496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4268 -1.0811 -0.0029 1.1623

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3037 -75.2973 -76.5226 3.1386 0.0051 0.0014

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