GENERAL INFO

Title: 000208272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122167
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -838.579397142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3126 2.0906 0.0007 2.1138

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7577 -79.2752 -73.2247 -1.2893 0.0010 0.0083

JOB |

Energies

Energy Value Units
SCF Done: -838.579401236 Eh
Zero-point correction 0.159815 Eh
Thermal correction to Energy 0.168883 Eh
Thermal correction to Enthalpy 0.169827 Eh
Thermal correction to Gibbs Free Energy 0.124808 Eh
Sum of electronic and zero-point Energies -838.419586 Eh
Sum of electronic and thermal Energies -838.410518 Eh
Sum of electronic and thermal Enthalpies -838.409574 Eh
Sum of electronic and thermal Free Energies -838.454593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2716 2.0963 -0.0024 2.1138

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6194 -79.5358 -73.2249 -2.2178 0.0044 0.0179

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