GENERAL INFO

Title: 000232997
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135700
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9NO2S
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: -988.728676176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0980 0.5006 -2.9670 5.0840

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6650 -83.4875 -94.4006 -0.7835 14.5760 2.1879

JOB |

Energies

Energy Value Units
SCF Done: -988.728671054 Eh
Zero-point correction 0.167356 Eh
Thermal correction to Energy 0.180140 Eh
Thermal correction to Enthalpy 0.181084 Eh
Thermal correction to Gibbs Free Energy 0.127612 Eh
Sum of electronic and zero-point Energies -988.561316 Eh
Sum of electronic and thermal Energies -988.548531 Eh
Sum of electronic and thermal Enthalpies -988.547587 Eh
Sum of electronic and thermal Free Energies -988.601059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0366 0.5275 3.0455 5.0840

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9875 -83.5502 -95.0911 0.7960 13.3016 -2.1993

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