GENERAL INFO

Title: 000008386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8754
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 N 1 O 3 S 1
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: -1063.88614300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0887 -1.0363 -1.2372 5.3384

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8387 -80.6173 -102.8075 -5.9779 9.5908 -0.2288

JOB |

Energies

Energy Value Units
SCF Done: -1063.88613782 Eh
Zero-point correction 0.171213 Eh
Thermal correction to Energy 0.185335 Eh
Thermal correction to Enthalpy 0.186280 Eh
Thermal correction to Gibbs Free Energy 0.130168 Eh
Sum of electronic and zero-point Energies -1063.714925 Eh
Sum of electronic and thermal Energies -1063.700802 Eh
Sum of electronic and thermal Enthalpies -1063.699858 Eh
Sum of electronic and thermal Free Energies -1063.755970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0786 0.9178 1.3650 5.3384

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3019 -80.9835 -103.1530 6.3026 -8.8543 0.8328

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