GENERAL INFO

Title: 000242678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145869
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10O4S
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: -1008.87554370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2593 2.2811 2.7206 5.5450

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4494 -76.5015 -91.5497 -6.2527 -3.9552 8.5538

JOB |

Energies

Energy Value Units
SCF Done: -1008.87557735 Eh
Zero-point correction 0.165479 Eh
Thermal correction to Energy 0.180344 Eh
Thermal correction to Enthalpy 0.181288 Eh
Thermal correction to Gibbs Free Energy 0.119970 Eh
Sum of electronic and zero-point Energies -1008.710098 Eh
Sum of electronic and thermal Energies -1008.695234 Eh
Sum of electronic and thermal Enthalpies -1008.694290 Eh
Sum of electronic and thermal Free Energies -1008.755607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0106 2.3577 0.2807 5.5447

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0914 -74.5101 -90.0174 -0.4434 -0.1435 -10.5454

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