GENERAL INFO

Title: 000087310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56996
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 N 1 O 3 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: -912.914948525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9434 -4.1279 -0.0234 4.2344

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2398 -80.3180 -67.9128 0.3760 -7.8552 4.3704

JOB |

Energies

Energy Value Units
SCF Done: -912.914933382 Eh
Zero-point correction 0.168226 Eh
Thermal correction to Energy 0.181683 Eh
Thermal correction to Enthalpy 0.182627 Eh
Thermal correction to Gibbs Free Energy 0.126975 Eh
Sum of electronic and zero-point Energies -912.746708 Eh
Sum of electronic and thermal Energies -912.733250 Eh
Sum of electronic and thermal Enthalpies -912.732306 Eh
Sum of electronic and thermal Free Energies -912.787959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3804 2.2071 -3.5941 4.2348

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4774 -73.9113 -74.1536 8.3584 2.3371 5.5474

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