GENERAL INFO

Title: 000193173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116169
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 5 N 1 O 4 S 2
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: -1344.29549422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1218 3.4693 -0.1445 7.0380

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5300 -89.8258 -90.1334 8.5892 -1.6846 -0.6584

JOB |

Energies

Energy Value Units
SCF Done: -1344.29550731 Eh
Zero-point correction 0.099996 Eh
Thermal correction to Energy 0.112967 Eh
Thermal correction to Enthalpy 0.113911 Eh
Thermal correction to Gibbs Free Energy 0.057848 Eh
Sum of electronic and zero-point Energies -1344.195512 Eh
Sum of electronic and thermal Energies -1344.182540 Eh
Sum of electronic and thermal Enthalpies -1344.181596 Eh
Sum of electronic and thermal Free Energies -1344.237659 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8150 3.9640 0.0623 7.0378

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2143 -90.3562 -90.2870 -5.7966 -0.2415 0.1348

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