GENERAL INFO

Title: 000020265
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14971
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 Cl 2 N 4 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: -1688.85886318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1647 0.0004 0.0316 1.1652

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0041 -87.4083 -80.2284 -0.0007 -0.1444 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1688.85886180 Eh
Zero-point correction 0.043537 Eh
Thermal correction to Energy 0.053390 Eh
Thermal correction to Enthalpy 0.054334 Eh
Thermal correction to Gibbs Free Energy 0.004129 Eh
Sum of electronic and zero-point Energies -1688.815325 Eh
Sum of electronic and thermal Energies -1688.805472 Eh
Sum of electronic and thermal Enthalpies -1688.804527 Eh
Sum of electronic and thermal Free Energies -1688.854732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1652 0.0004 0.0002 1.1652

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8729 -87.4083 -80.2248 0.0008 0.0123 0.0003

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