GENERAL INFO

Title: 000182415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114888
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -840.161776520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2455 1.5564 0.5880 2.0783

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.1031 -55.5251 -77.9562 3.3472 3.9228 0.2471

JOB |

Energies

Energy Value Units
SCF Done: -840.161779136 Eh
Zero-point correction 0.196893 Eh
Thermal correction to Energy 0.207938 Eh
Thermal correction to Enthalpy 0.208882 Eh
Thermal correction to Gibbs Free Energy 0.159434 Eh
Sum of electronic and zero-point Energies -839.964886 Eh
Sum of electronic and thermal Energies -839.953841 Eh
Sum of electronic and thermal Enthalpies -839.952897 Eh
Sum of electronic and thermal Free Energies -840.002345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8201 -0.7142 -0.5977 1.2409

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.3369 -54.7934 -78.0326 -4.7277 -3.4093 0.0609

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