GENERAL INFO

Title: 000186039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110729
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 N 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: -800.510489088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0061 -0.0198 0.6185 6.0379

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5880 -66.3243 -74.2254 -0.0919 2.5932 -0.0438

JOB |

Energies

Energy Value Units
SCF Done: -800.510484165 Eh
Zero-point correction 0.152471 Eh
Thermal correction to Energy 0.163016 Eh
Thermal correction to Enthalpy 0.163960 Eh
Thermal correction to Gibbs Free Energy 0.114265 Eh
Sum of electronic and zero-point Energies -800.358013 Eh
Sum of electronic and thermal Energies -800.347468 Eh
Sum of electronic and thermal Enthalpies -800.346524 Eh
Sum of electronic and thermal Free Energies -800.396219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0207 0.0081 -0.4559 6.0380

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7560 -66.3235 -74.0167 -0.0472 1.4442 -0.0057

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