GENERAL INFO

Title: 000140510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72658
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 2 I 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: -574.208461584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1769 -0.0002 -0.0004 1.1769

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4163 -70.4777 -80.9677 0.0004 0.0005 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -574.208461575 Eh
Zero-point correction 0.044916 Eh
Thermal correction to Energy 0.052225 Eh
Thermal correction to Enthalpy 0.053169 Eh
Thermal correction to Gibbs Free Energy 0.009186 Eh
Sum of electronic and zero-point Energies -574.163545 Eh
Sum of electronic and thermal Energies -574.156237 Eh
Sum of electronic and thermal Enthalpies -574.155292 Eh
Sum of electronic and thermal Free Energies -574.199275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 1.1769 -0.0004 1.1769

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4777 -69.8866 -80.9677 -0.0001 0.0009 0.0001

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