GENERAL INFO

Title: 000139732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74216
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 3 N 1 Si 1 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: -781.830839822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4260 0.2282 0.0005 3.4336

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.2126 -39.4404 -39.4692 0.3243 0.0041 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -781.830838303 Eh
Zero-point correction 0.034664 Eh
Thermal correction to Energy 0.040167 Eh
Thermal correction to Enthalpy 0.041111 Eh
Thermal correction to Gibbs Free Energy 0.005684 Eh
Sum of electronic and zero-point Energies -781.796175 Eh
Sum of electronic and thermal Energies -781.790671 Eh
Sum of electronic and thermal Enthalpies -781.789727 Eh
Sum of electronic and thermal Free Energies -781.825154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4336 -0.0027 0.0040 3.4336

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.7752 -39.4692 -39.4691 -0.0146 0.0053 -0.0001

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