GENERAL INFO

Title: 000126737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65276
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: -837.837262678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4111 -0.3418 0.2496 0.5900

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0932 -65.9078 -68.0447 1.1675 -4.5307 5.5778

JOB |

Energies

Energy Value Units
SCF Done: -837.837277021 Eh
Zero-point correction 0.166548 Eh
Thermal correction to Energy 0.178602 Eh
Thermal correction to Enthalpy 0.179546 Eh
Thermal correction to Gibbs Free Energy 0.126417 Eh
Sum of electronic and zero-point Energies -837.670729 Eh
Sum of electronic and thermal Energies -837.658675 Eh
Sum of electronic and thermal Enthalpies -837.657731 Eh
Sum of electronic and thermal Free Energies -837.710860 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3734 0.2926 0.3504 0.5897

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2718 -63.4630 -70.9941 -0.5273 3.5325 -4.6374

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