GENERAL INFO

Title: 000236333
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136479
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H9NO2S
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: -874.709972780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6122 -0.9366 1.6268 1.9745

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9912 -75.1045 -66.4149 -5.7560 0.3640 1.8074

JOB |

Energies

Energy Value Units
SCF Done: -874.709940694 Eh
Zero-point correction 0.150314 Eh
Thermal correction to Energy 0.161669 Eh
Thermal correction to Enthalpy 0.162613 Eh
Thermal correction to Gibbs Free Energy 0.112828 Eh
Sum of electronic and zero-point Energies -874.559627 Eh
Sum of electronic and thermal Energies -874.548272 Eh
Sum of electronic and thermal Enthalpies -874.547328 Eh
Sum of electronic and thermal Free Energies -874.597112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0162 1.1822 1.2123 1.9748

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3013 -65.2320 -76.7598 -0.6859 4.7364 -0.8449

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