GENERAL INFO

Title: 000192792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114451
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 N 2 O 2 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: -894.152113428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3732 -0.6468 3.6835 3.9841

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1528 -78.4082 -78.8187 5.5364 -5.7558 0.7103

JOB |

Energies

Energy Value Units
SCF Done: -894.152139524 Eh
Zero-point correction 0.206467 Eh
Thermal correction to Energy 0.218912 Eh
Thermal correction to Enthalpy 0.219856 Eh
Thermal correction to Gibbs Free Energy 0.168375 Eh
Sum of electronic and zero-point Energies -893.945672 Eh
Sum of electronic and thermal Energies -893.933228 Eh
Sum of electronic and thermal Enthalpies -893.932283 Eh
Sum of electronic and thermal Free Energies -893.983765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5229 -0.7122 -3.6118 3.9839

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6602 -78.0339 -78.4786 -5.7379 -5.8931 0.0268

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