GENERAL INFO

Title: 000142052
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108359
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 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: -839.796097668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6169 -0.2897 0.7298 3.7011

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9350 -71.0642 -82.1128 -1.9764 1.2083 0.0922

JOB |

Energies

Energy Value Units
SCF Done: -839.796132515 Eh
Zero-point correction 0.182324 Eh
Thermal correction to Energy 0.194529 Eh
Thermal correction to Enthalpy 0.195473 Eh
Thermal correction to Gibbs Free Energy 0.141947 Eh
Sum of electronic and zero-point Energies -839.613808 Eh
Sum of electronic and thermal Energies -839.601604 Eh
Sum of electronic and thermal Enthalpies -839.600659 Eh
Sum of electronic and thermal Free Energies -839.654185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6963 -0.1868 0.0038 3.7010

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3149 -70.7786 -81.8427 0.3478 0.0087 -0.0168

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