GENERAL INFO

Title: 000257266
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158369
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9NO2S
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: -950.790257412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9081 -1.2134 -0.1461 2.2660

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1954 -86.0703 -79.2488 6.3805 0.8989 -4.5402

JOB |

Energies

Energy Value Units
SCF Done: -950.790271079 Eh
Zero-point correction 0.163325 Eh
Thermal correction to Energy 0.175118 Eh
Thermal correction to Enthalpy 0.176063 Eh
Thermal correction to Gibbs Free Energy 0.123461 Eh
Sum of electronic and zero-point Energies -950.626946 Eh
Sum of electronic and thermal Energies -950.615153 Eh
Sum of electronic and thermal Enthalpies -950.614208 Eh
Sum of electronic and thermal Free Energies -950.666810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8693 1.2799 -0.0745 2.2667

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3617 -88.2900 -77.7846 -6.3075 0.3290 -2.9994

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