GENERAL INFO

Title: 000006667
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3453
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: -1063.89226592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7226 -1.4630 1.0125 5.0466

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0515 -83.4291 -102.0484 0.7134 -8.6218 1.2319

JOB |

Energies

Energy Value Units
SCF Done: -1063.89228910 Eh
Zero-point correction 0.171921 Eh
Thermal correction to Energy 0.185608 Eh
Thermal correction to Enthalpy 0.186552 Eh
Thermal correction to Gibbs Free Energy 0.131694 Eh
Sum of electronic and zero-point Energies -1063.720368 Eh
Sum of electronic and thermal Energies -1063.706681 Eh
Sum of electronic and thermal Enthalpies -1063.705737 Eh
Sum of electronic and thermal Free Energies -1063.760595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7200 1.3089 1.2153 5.0466

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4366 -83.4087 -102.6759 -0.2857 8.1973 -0.1053

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