GENERAL INFO

Title: 000006850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3312
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: -1063.88740598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0400 0.3421 -1.1599 6.1598

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5700 -75.8827 -102.7227 8.2202 -5.4392 5.8526

JOB |

Energies

Energy Value Units
SCF Done: -1063.88741143 Eh
Zero-point correction 0.171202 Eh
Thermal correction to Energy 0.185263 Eh
Thermal correction to Enthalpy 0.186207 Eh
Thermal correction to Gibbs Free Energy 0.130558 Eh
Sum of electronic and zero-point Energies -1063.716209 Eh
Sum of electronic and thermal Energies -1063.702149 Eh
Sum of electronic and thermal Enthalpies -1063.701205 Eh
Sum of electronic and thermal Free Energies -1063.756854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0245 -0.0912 1.2808 6.1598

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3088 -74.6209 -103.2920 -6.4388 -5.6082 -4.8352

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