GENERAL INFO

Title: 000079804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51051
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 Cl 2 N 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: -1503.34942627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1967 -0.0001 0.0000 0.1967

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5069 -66.6298 -59.9953 -0.0040 0.0002 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1503.34942627 Eh
Zero-point correction 0.022022 Eh
Thermal correction to Energy 0.028445 Eh
Thermal correction to Enthalpy 0.029389 Eh
Thermal correction to Gibbs Free Energy -0.009970 Eh
Sum of electronic and zero-point Energies -1503.327404 Eh
Sum of electronic and thermal Energies -1503.320982 Eh
Sum of electronic and thermal Enthalpies -1503.320037 Eh
Sum of electronic and thermal Free Energies -1503.359397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1967 0.0000 0.0000 0.1967

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4286 -66.6298 -59.9953 0.0001 0.0002 0.0002

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