GENERAL INFO

Title: 000191201
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115283
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 O 5 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: -967.567300911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7798 0.7241 -3.7451 4.2093

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9332 -75.7014 -66.0974 -9.7529 8.0934 5.0360

JOB |

Energies

Energy Value Units
SCF Done: -967.567306217 Eh
Zero-point correction 0.111165 Eh
Thermal correction to Energy 0.123261 Eh
Thermal correction to Enthalpy 0.124205 Eh
Thermal correction to Gibbs Free Energy 0.069748 Eh
Sum of electronic and zero-point Energies -967.456142 Eh
Sum of electronic and thermal Energies -967.444045 Eh
Sum of electronic and thermal Enthalpies -967.443101 Eh
Sum of electronic and thermal Free Energies -967.497558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8765 2.0862 -3.1373 4.2090

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7784 -65.6308 -73.0346 1.2777 -13.9846 -3.0532

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