GENERAL INFO

Title: 000140132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73935
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: -800.535644918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5267 0.1151 2.4740 4.3095

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1756 -65.7159 -73.7296 0.8665 9.8602 1.3138

JOB |

Energies

Energy Value Units
SCF Done: -800.535679806 Eh
Zero-point correction 0.154375 Eh
Thermal correction to Energy 0.164495 Eh
Thermal correction to Enthalpy 0.165439 Eh
Thermal correction to Gibbs Free Energy 0.116183 Eh
Sum of electronic and zero-point Energies -800.381305 Eh
Sum of electronic and thermal Energies -800.371185 Eh
Sum of electronic and thermal Enthalpies -800.370241 Eh
Sum of electronic and thermal Free Energies -800.419497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8567 -0.0705 1.9220 4.3097

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5637 -65.1907 -71.1308 -0.3650 -6.6696 -1.4136

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