GENERAL INFO

Title: 000238435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145530
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9NO2S
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: -1064.97085703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0850 -1.0964 1.5271 3.6127

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1117 -97.8672 -103.4077 6.6424 3.3175 3.2714

JOB |

Energies

Energy Value Units
SCF Done: -1064.97086274 Eh
Zero-point correction 0.179881 Eh
Thermal correction to Energy 0.193600 Eh
Thermal correction to Enthalpy 0.194545 Eh
Thermal correction to Gibbs Free Energy 0.137201 Eh
Sum of electronic and zero-point Energies -1064.790982 Eh
Sum of electronic and thermal Energies -1064.777262 Eh
Sum of electronic and thermal Enthalpies -1064.776318 Eh
Sum of electronic and thermal Free Energies -1064.833662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8900 2.0730 0.6350 3.6128

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2040 -104.2269 -97.2388 1.7173 -7.9988 -1.8747

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