GENERAL INFO

Title: 000029523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22347
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 I 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: -595.844294164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.2240 -0.0004 0.2240

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7598 -110.5819 -120.7341 -0.0001 -0.0004 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -595.844294163 Eh
Zero-point correction 0.024013 Eh
Thermal correction to Energy 0.034939 Eh
Thermal correction to Enthalpy 0.035883 Eh
Thermal correction to Gibbs Free Energy -0.019434 Eh
Sum of electronic and zero-point Energies -595.820281 Eh
Sum of electronic and thermal Energies -595.809356 Eh
Sum of electronic and thermal Enthalpies -595.808411 Eh
Sum of electronic and thermal Free Energies -595.863728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.2240 -0.0004 0.2240

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7598 -110.4363 -120.7341 0.0002 0.0004 0.0001

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