GENERAL INFO

Title: 000144534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77134
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 Cl 2 S 2
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: -1753.94632136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8406 0.4656 0.0672 0.9633

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4215 -55.5599 -57.2310 0.3614 0.0712 0.1886

JOB |

Energies

Energy Value Units
SCF Done: -1753.94623181 Eh
Zero-point correction 0.008695 Eh
Thermal correction to Energy 0.014930 Eh
Thermal correction to Enthalpy 0.015874 Eh
Thermal correction to Gibbs Free Energy -0.023738 Eh
Sum of electronic and zero-point Energies -1753.937537 Eh
Sum of electronic and thermal Energies -1753.931302 Eh
Sum of electronic and thermal Enthalpies -1753.930358 Eh
Sum of electronic and thermal Free Energies -1753.969970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9026 -0.3364 -0.0041 0.9632

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2085 -55.5055 -57.2515 0.2980 -0.0002 0.0062

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