GENERAL INFO

Title: 000083162
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51978
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 N 2 Si 1 S 2
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: -1350.54845035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 4.5137 -0.0370 4.5139

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3816 -72.4486 -72.4259 -0.0008 0.0000 0.0032

JOB |

Energies

Energy Value Units
SCF Done: -1350.54845023 Eh
Zero-point correction 0.096277 Eh
Thermal correction to Energy 0.108446 Eh
Thermal correction to Enthalpy 0.109390 Eh
Thermal correction to Gibbs Free Energy 0.055570 Eh
Sum of electronic and zero-point Energies -1350.452173 Eh
Sum of electronic and thermal Energies -1350.440004 Eh
Sum of electronic and thermal Enthalpies -1350.439060 Eh
Sum of electronic and thermal Free Energies -1350.492880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 4.5139 0.0030 4.5139

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3815 -71.4264 -72.4259 0.0011 0.0003 0.0021

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