GENERAL INFO

Title: 000080810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50380
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: -1139.02812005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1879 3.1378 -1.2822 8.8618

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3440 -97.6277 -106.1063 7.6466 9.4914 0.0565

JOB |

Energies

Energy Value Units
SCF Done: -1139.02814845 Eh
Zero-point correction 0.174432 Eh
Thermal correction to Energy 0.189896 Eh
Thermal correction to Enthalpy 0.190840 Eh
Thermal correction to Gibbs Free Energy 0.131591 Eh
Sum of electronic and zero-point Energies -1138.853717 Eh
Sum of electronic and thermal Energies -1138.838253 Eh
Sum of electronic and thermal Enthalpies -1138.837309 Eh
Sum of electronic and thermal Free Energies -1138.896558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2580 2.9158 1.3548 8.8618

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5120 -97.6335 -106.5049 -8.3402 9.1495 0.1916

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