GENERAL INFO

Title: 000158611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96983
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 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: -1044.54467512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3581 0.1733 0.0702 4.3621

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5656 -88.4412 -90.6129 9.1737 0.9475 1.1979

JOB |

Energies

Energy Value Units
SCF Done: -1044.54467969 Eh
Zero-point correction 0.130756 Eh
Thermal correction to Energy 0.143170 Eh
Thermal correction to Enthalpy 0.144115 Eh
Thermal correction to Gibbs Free Energy 0.091579 Eh
Sum of electronic and zero-point Energies -1044.413924 Eh
Sum of electronic and thermal Energies -1044.401509 Eh
Sum of electronic and thermal Enthalpies -1044.400565 Eh
Sum of electronic and thermal Free Energies -1044.453101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3576 -0.1856 -0.0744 4.3622

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3485 -88.3209 -90.6958 -9.2151 -0.6544 1.1361

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