GENERAL INFO

Title: 000280607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176487
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6INS
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: -772.119356674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3930 -2.7135 0.3415 3.0692

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6303 -79.7540 -88.9563 -3.0409 0.5828 -0.7720

JOB |

Energies

Energy Value Units
SCF Done: -772.119465179 Eh
Zero-point correction 0.116202 Eh
Thermal correction to Energy 0.127249 Eh
Thermal correction to Enthalpy 0.128193 Eh
Thermal correction to Gibbs Free Energy 0.075899 Eh
Sum of electronic and zero-point Energies -772.003263 Eh
Sum of electronic and thermal Energies -771.992216 Eh
Sum of electronic and thermal Enthalpies -771.991272 Eh
Sum of electronic and thermal Free Energies -772.043566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9470 2.9193 0.0026 3.0690

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3957 -77.8585 -89.0037 -7.9588 -0.0023 0.0121

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