GENERAL INFO

Title: 000076922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48412
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: -647.087645480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1047 -3.1126 0.5428 4.4297

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9087 -47.3927 -47.6062 -4.3784 0.3018 -0.2143

JOB |

Energies

Energy Value Units
SCF Done: -647.087654986 Eh
Zero-point correction 0.107899 Eh
Thermal correction to Energy 0.116335 Eh
Thermal correction to Enthalpy 0.117280 Eh
Thermal correction to Gibbs Free Energy 0.072142 Eh
Sum of electronic and zero-point Energies -646.979755 Eh
Sum of electronic and thermal Energies -646.971320 Eh
Sum of electronic and thermal Enthalpies -646.970375 Eh
Sum of electronic and thermal Free Energies -647.015513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9413 -2.0198 -0.0913 4.4297

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5202 -45.1480 -47.6748 -0.9797 -0.7696 0.2235

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