GENERAL INFO

Title: 000081032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50278
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 N 4 Si 1 S 4
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: -2252.32354434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 0.0006 -0.0004 0.0009

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2750 -113.2684 -113.2679 -0.0006 -0.0005 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2252.32360604 Eh
Zero-point correction 0.045163 Eh
Thermal correction to Energy 0.060182 Eh
Thermal correction to Enthalpy 0.061126 Eh
Thermal correction to Gibbs Free Energy -0.002900 Eh
Sum of electronic and zero-point Energies -2252.278443 Eh
Sum of electronic and thermal Energies -2252.263424 Eh
Sum of electronic and thermal Enthalpies -2252.262480 Eh
Sum of electronic and thermal Free Energies -2252.326506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 0.0005 0.0007 0.0009

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2723 -113.2666 -113.2675 0.0014 -0.0016 0.0003

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