GENERAL INFO

Title: 000104675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87043
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 N 1 O 4 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: -1139.02125065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0949 -2.1812 -2.7535 5.3951

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8877 -90.0035 -105.4237 -13.3863 16.8900 2.4794

JOB |

Energies

Energy Value Units
SCF Done: -1139.02129529 Eh
Zero-point correction 0.174489 Eh
Thermal correction to Energy 0.189723 Eh
Thermal correction to Enthalpy 0.190668 Eh
Thermal correction to Gibbs Free Energy 0.132103 Eh
Sum of electronic and zero-point Energies -1138.846806 Eh
Sum of electronic and thermal Energies -1138.831572 Eh
Sum of electronic and thermal Enthalpies -1138.830628 Eh
Sum of electronic and thermal Free Energies -1138.889192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9837 -2.1752 2.9163 5.3950

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3838 -89.4364 -105.7181 14.1666 15.6394 -2.7840

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