GENERAL INFO

Title: 000297879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188836
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15NO2S
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: -1068.39987185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3412 4.8898 0.0385 5.4215

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0326 -114.5706 -100.8263 -0.2899 4.8704 -7.0123

JOB |

Energies

Energy Value Units
SCF Done: -1068.39980981 Eh
Zero-point correction 0.243331 Eh
Thermal correction to Energy 0.259928 Eh
Thermal correction to Enthalpy 0.260872 Eh
Thermal correction to Gibbs Free Energy 0.199198 Eh
Sum of electronic and zero-point Energies -1068.156479 Eh
Sum of electronic and thermal Energies -1068.139882 Eh
Sum of electronic and thermal Enthalpies -1068.138937 Eh
Sum of electronic and thermal Free Energies -1068.200612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2591 4.2101 -2.5618 5.4214

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7987 -103.6248 -110.6823 2.6926 3.9714 9.1095

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