GENERAL INFO

Title: 000055145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34356
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 N 1 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: -837.834961923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0473 -1.0344 -0.3951 1.1083

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2082 -64.0274 -62.8330 4.1893 -3.9660 3.6570

JOB |

Energies

Energy Value Units
SCF Done: -837.834932280 Eh
Zero-point correction 0.165555 Eh
Thermal correction to Energy 0.178056 Eh
Thermal correction to Enthalpy 0.179000 Eh
Thermal correction to Gibbs Free Energy 0.124781 Eh
Sum of electronic and zero-point Energies -837.669378 Eh
Sum of electronic and thermal Energies -837.656876 Eh
Sum of electronic and thermal Enthalpies -837.655932 Eh
Sum of electronic and thermal Free Energies -837.710152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1469 0.8650 -0.6775 1.1085

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8987 -64.0801 -60.7693 0.8760 2.6913 -2.0598

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