GENERAL INFO

Title: 000277908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177355
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H14N2O2S
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: -894.128714736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9759 -0.9842 -3.0006 5.0774

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9664 -79.4393 -77.9653 -4.2008 15.8040 -3.7758

JOB |

Energies

Energy Value Units
SCF Done: -894.128708835 Eh
Zero-point correction 0.198968 Eh
Thermal correction to Energy 0.213933 Eh
Thermal correction to Enthalpy 0.214878 Eh
Thermal correction to Gibbs Free Energy 0.156593 Eh
Sum of electronic and zero-point Energies -893.929741 Eh
Sum of electronic and thermal Energies -893.914775 Eh
Sum of electronic and thermal Enthalpies -893.913831 Eh
Sum of electronic and thermal Free Energies -893.972116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3314 1.2840 -2.3175 5.0774

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8438 -69.2147 -82.2619 -11.6962 4.6213 -1.5348

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