GENERAL INFO

Title: 000257498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161800
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13NO2S
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: -991.073478437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7518 4.8970 3.0078 7.4570

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0541 -91.8756 -95.1201 13.9598 8.8382 -7.1908

JOB |

Energies

Energy Value Units
SCF Done: -991.073427170 Eh
Zero-point correction 0.208651 Eh
Thermal correction to Energy 0.223929 Eh
Thermal correction to Enthalpy 0.224873 Eh
Thermal correction to Gibbs Free Energy 0.164882 Eh
Sum of electronic and zero-point Energies -990.864777 Eh
Sum of electronic and thermal Energies -990.849498 Eh
Sum of electronic and thermal Enthalpies -990.848554 Eh
Sum of electronic and thermal Free Energies -990.908546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0120 2.9800 4.6486 7.4572

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3967 -87.4311 -97.6865 7.5213 12.5020 -2.5032

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