GENERAL INFO

Title: 000223610
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131661
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H14N2O3S
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: -969.278185135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2531 -3.7150 1.9082 4.1841

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7315 -82.2555 -82.3275 10.5298 -0.9751 1.3821

JOB |

Energies

Energy Value Units
SCF Done: -969.278141222 Eh
Zero-point correction 0.208330 Eh
Thermal correction to Energy 0.222453 Eh
Thermal correction to Enthalpy 0.223397 Eh
Thermal correction to Gibbs Free Energy 0.167532 Eh
Sum of electronic and zero-point Energies -969.069811 Eh
Sum of electronic and thermal Energies -969.055688 Eh
Sum of electronic and thermal Enthalpies -969.054744 Eh
Sum of electronic and thermal Free Energies -969.110609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2295 -3.3832 2.4506 4.1838

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9580 -81.5929 -82.6239 9.8269 -2.2530 1.1938

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