GENERAL INFO

Title: 000277549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173393
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11NO2S
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: -989.904117121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4679 3.0802 0.0401 7.1640

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0767 -106.6923 -88.7472 -13.1318 -0.1229 -0.1838

JOB |

Energies

Energy Value Units
SCF Done: -989.904102868 Eh
Zero-point correction 0.186483 Eh
Thermal correction to Energy 0.200789 Eh
Thermal correction to Enthalpy 0.201733 Eh
Thermal correction to Gibbs Free Energy 0.142700 Eh
Sum of electronic and zero-point Energies -989.717620 Eh
Sum of electronic and thermal Energies -989.703314 Eh
Sum of electronic and thermal Enthalpies -989.702369 Eh
Sum of electronic and thermal Free Energies -989.761403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6127 2.7563 -0.0276 7.1642

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8822 -107.3676 -88.7455 13.4019 -0.0113 0.0437

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