GENERAL INFO

Title: 000068106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40667
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: -1139.02833064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4866 -1.4532 -1.1210 6.7413

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6728 -88.7609 -107.9256 -2.9535 9.6162 0.5380

JOB |

Energies

Energy Value Units
SCF Done: -1139.02835286 Eh
Zero-point correction 0.174173 Eh
Thermal correction to Energy 0.189825 Eh
Thermal correction to Enthalpy 0.190769 Eh
Thermal correction to Gibbs Free Energy 0.131226 Eh
Sum of electronic and zero-point Energies -1138.854180 Eh
Sum of electronic and thermal Energies -1138.838528 Eh
Sum of electronic and thermal Enthalpies -1138.837584 Eh
Sum of electronic and thermal Free Energies -1138.897126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3887 -1.7052 1.3121 6.7413

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7750 -88.8390 -108.4476 2.7329 8.9553 -0.3391

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