GENERAL INFO

Title: 000159175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96579
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 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: -838.932673791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2606 1.6706 0.7444 2.2213

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.9651 -51.6004 -75.4572 1.6670 3.5451 0.4880

JOB |

Energies

Energy Value Units
SCF Done: -838.932662538 Eh
Zero-point correction 0.173470 Eh
Thermal correction to Energy 0.183943 Eh
Thermal correction to Enthalpy 0.184888 Eh
Thermal correction to Gibbs Free Energy 0.136612 Eh
Sum of electronic and zero-point Energies -838.759192 Eh
Sum of electronic and thermal Energies -838.748719 Eh
Sum of electronic and thermal Enthalpies -838.747775 Eh
Sum of electronic and thermal Free Energies -838.796050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1981 -0.9524 -0.6435 1.6603

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9205 -50.9743 -75.5820 -2.9113 -2.9556 -0.1371

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