GENERAL INFO

Title: 000198462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119365
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: -837.871612858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5085 -1.9693 -0.4691 2.0873

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1691 -63.7523 -75.3362 3.4457 4.5592 4.4050

JOB |

Energies

Energy Value Units
SCF Done: -837.871632831 Eh
Zero-point correction 0.169304 Eh
Thermal correction to Energy 0.180165 Eh
Thermal correction to Enthalpy 0.181109 Eh
Thermal correction to Gibbs Free Energy 0.133058 Eh
Sum of electronic and zero-point Energies -837.702329 Eh
Sum of electronic and thermal Energies -837.691468 Eh
Sum of electronic and thermal Enthalpies -837.690524 Eh
Sum of electronic and thermal Free Energies -837.738575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2173 -2.0564 0.2859 2.0875

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8377 -61.9785 -75.5069 -3.8712 4.6680 -4.3062

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