GENERAL INFO

Title: 000193582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115920
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 N 1 S 3
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: -1484.73311127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1337 -1.8918 -1.4390 3.9331

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0504 -87.4274 -87.2295 -0.7454 5.7663 -0.6122

JOB |

Energies

Energy Value Units
SCF Done: -1484.73310759 Eh
Zero-point correction 0.183918 Eh
Thermal correction to Energy 0.197996 Eh
Thermal correction to Enthalpy 0.198940 Eh
Thermal correction to Gibbs Free Energy 0.141876 Eh
Sum of electronic and zero-point Energies -1484.549189 Eh
Sum of electronic and thermal Energies -1484.535111 Eh
Sum of electronic and thermal Enthalpies -1484.534167 Eh
Sum of electronic and thermal Free Energies -1484.591232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1114 2.1299 1.1197 3.9333

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6089 -86.7513 -85.4220 2.5665 -4.6127 0.2434

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