GENERAL INFO

Title: 000161772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101529
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -929.447034331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2852 3.1327 -0.1695 3.1502

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9406 -63.7021 -76.2790 -2.4413 0.5130 -2.7954

JOB |

Energies

Energy Value Units
SCF Done: -929.447022209 Eh
Zero-point correction 0.104296 Eh
Thermal correction to Energy 0.116177 Eh
Thermal correction to Enthalpy 0.117121 Eh
Thermal correction to Gibbs Free Energy 0.061909 Eh
Sum of electronic and zero-point Energies -929.342726 Eh
Sum of electronic and thermal Energies -929.330845 Eh
Sum of electronic and thermal Enthalpies -929.329901 Eh
Sum of electronic and thermal Free Energies -929.385114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3219 -0.5549 3.0839 3.1499

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9994 -75.3551 -64.9653 -0.8473 2.4309 -4.3346

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