GENERAL INFO

Title: 000100582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81415
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 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: -647.077655929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3393 1.6740 -1.4096 3.9925

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8942 -49.3930 -47.5487 -6.9376 -3.6662 0.2134

JOB |

Energies

Energy Value Units
SCF Done: -647.077661353 Eh
Zero-point correction 0.108550 Eh
Thermal correction to Energy 0.116255 Eh
Thermal correction to Enthalpy 0.117200 Eh
Thermal correction to Gibbs Free Energy 0.075466 Eh
Sum of electronic and zero-point Energies -646.969111 Eh
Sum of electronic and thermal Energies -646.961406 Eh
Sum of electronic and thermal Enthalpies -646.960462 Eh
Sum of electronic and thermal Free Energies -647.002195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2091 1.8079 1.5404 3.9925

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6993 -47.8128 -47.7296 5.4266 -3.8232 -0.4762

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