GENERAL INFO

Title: 000239601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153828
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11NO2S
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: -951.853780382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7702 2.0294 -4.9780 7.8863

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0833 -83.0715 -94.2915 1.7868 -5.4900 4.1393

JOB |

Energies

Energy Value Units
SCF Done: -951.853775484 Eh
Zero-point correction 0.181858 Eh
Thermal correction to Energy 0.195933 Eh
Thermal correction to Enthalpy 0.196877 Eh
Thermal correction to Gibbs Free Energy 0.139763 Eh
Sum of electronic and zero-point Energies -951.671918 Eh
Sum of electronic and thermal Energies -951.657843 Eh
Sum of electronic and thermal Enthalpies -951.656899 Eh
Sum of electronic and thermal Free Energies -951.714013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8028 -1.2965 -5.1801 7.8859

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3452 -82.1300 -94.8022 0.7800 4.9400 -2.3314

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