GENERAL INFO

Title: 000168101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103145
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 13 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: -1048.67069141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0094 -0.3430 2.6668 2.8720

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7700 -63.7449 -65.6539 -12.5137 -2.5667 2.1212

JOB |

Energies

Energy Value Units
SCF Done: -1048.67073716 Eh
Zero-point correction 0.172529 Eh
Thermal correction to Energy 0.184362 Eh
Thermal correction to Enthalpy 0.185307 Eh
Thermal correction to Gibbs Free Energy 0.133569 Eh
Sum of electronic and zero-point Energies -1048.498208 Eh
Sum of electronic and thermal Energies -1048.486375 Eh
Sum of electronic and thermal Enthalpies -1048.485431 Eh
Sum of electronic and thermal Free Energies -1048.537168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9818 0.6939 2.6080 2.8718

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2231 -62.3464 -64.8896 -11.4605 3.3662 -2.0281

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