GENERAL INFO

Title: 000012042
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6708
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 N 1 S 2
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: -1047.49920502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8936 -2.6997 1.6583 3.2919

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1045 -65.6485 -67.8679 -5.6844 2.6717 1.2674

JOB |

Energies

Energy Value Units
SCF Done: -1047.49918267 Eh
Zero-point correction 0.154298 Eh
Thermal correction to Energy 0.165785 Eh
Thermal correction to Enthalpy 0.166730 Eh
Thermal correction to Gibbs Free Energy 0.114587 Eh
Sum of electronic and zero-point Energies -1047.344885 Eh
Sum of electronic and thermal Energies -1047.333397 Eh
Sum of electronic and thermal Enthalpies -1047.332453 Eh
Sum of electronic and thermal Free Energies -1047.384596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1190 -3.0962 -0.0062 3.2922

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0277 -68.0124 -66.1347 -5.4063 0.0104 0.0205

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