GENERAL INFO

Title: 000284328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180037
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11NO3S
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: -988.946547736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4609 2.7231 0.4375 4.4254

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0715 -86.2842 -89.2106 7.0827 3.2895 4.2785

JOB |

Energies

Energy Value Units
SCF Done: -988.946555001 Eh
Zero-point correction 0.180267 Eh
Thermal correction to Energy 0.193729 Eh
Thermal correction to Enthalpy 0.194673 Eh
Thermal correction to Gibbs Free Energy 0.139665 Eh
Sum of electronic and zero-point Energies -988.766288 Eh
Sum of electronic and thermal Energies -988.752826 Eh
Sum of electronic and thermal Enthalpies -988.751882 Eh
Sum of electronic and thermal Free Energies -988.806890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4958 -1.9793 -1.8571 4.4257

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8778 -82.2530 -92.5605 6.3724 1.5921 1.2708

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