GENERAL INFO

Title: 000139195
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71455
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 3 N 3 Si 1 S 3
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: -1801.43886247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 -0.0028 -3.4104 3.4104

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8411 -100.8487 -86.5113 -0.0002 0.0012 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -1801.43886570 Eh
Zero-point correction 0.070775 Eh
Thermal correction to Energy 0.084373 Eh
Thermal correction to Enthalpy 0.085318 Eh
Thermal correction to Gibbs Free Energy 0.026271 Eh
Sum of electronic and zero-point Energies -1801.368090 Eh
Sum of electronic and thermal Energies -1801.354492 Eh
Sum of electronic and thermal Enthalpies -1801.353548 Eh
Sum of electronic and thermal Free Energies -1801.412594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0015 -0.0003 3.4101 3.4101

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8477 -100.8408 -85.8613 -0.0015 -0.0058 -0.0021

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