GENERAL INFO

Title: 000165886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103705
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 11 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: -611.442717018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8705 0.0346 0.2628 2.8827

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.6074 -45.5052 -46.3820 -3.4376 -0.5658 -1.7237

JOB |

Energies

Energy Value Units
SCF Done: -611.442731545 Eh
Zero-point correction 0.145258 Eh
Thermal correction to Energy 0.154325 Eh
Thermal correction to Enthalpy 0.155270 Eh
Thermal correction to Gibbs Free Energy 0.111490 Eh
Sum of electronic and zero-point Energies -611.297473 Eh
Sum of electronic and thermal Energies -611.288406 Eh
Sum of electronic and thermal Enthalpies -611.287462 Eh
Sum of electronic and thermal Free Energies -611.331241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5753 -1.2932 0.0727 2.8826

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.3777 -42.8484 -46.2935 -2.3249 -1.2359 -1.0213

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