GENERAL INFO

Title: 000089079
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56024
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 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: -910.391432273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.9407 -1.1405 -0.2531 15.9834

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5764 -64.8897 -81.4477 -6.1131 -0.2102 -0.0354

JOB |

Energies

Energy Value Units
SCF Done: -910.391431495 Eh
Zero-point correction 0.125438 Eh
Thermal correction to Energy 0.136796 Eh
Thermal correction to Enthalpy 0.137740 Eh
Thermal correction to Gibbs Free Energy 0.085460 Eh
Sum of electronic and zero-point Energies -910.265993 Eh
Sum of electronic and thermal Energies -910.254635 Eh
Sum of electronic and thermal Enthalpies -910.253691 Eh
Sum of electronic and thermal Free Energies -910.305972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.9372 1.2133 0.0559 15.9834

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1399 -64.7481 -81.4401 -4.5843 0.0163 -0.0331

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