GENERAL INFO

Title: 000107934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84680
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 16 N 1 O 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1238.44577825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5397 -0.2633 -1.2108 5.6766

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.2863 -80.6373 -77.8112 -8.2912 4.1275 0.8558

JOB |

Energies

Energy Value Units
SCF Done: -1238.44570851 Eh
Zero-point correction 0.224332 Eh
Thermal correction to Energy 0.239813 Eh
Thermal correction to Enthalpy 0.240757 Eh
Thermal correction to Gibbs Free Energy 0.181166 Eh
Sum of electronic and zero-point Energies -1238.221376 Eh
Sum of electronic and thermal Energies -1238.205896 Eh
Sum of electronic and thermal Enthalpies -1238.204952 Eh
Sum of electronic and thermal Free Energies -1238.264543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8223 0.5240 0.2607 5.8517

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.1233 -77.8368 -82.3581 0.1175 0.3100 0.2756

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