GENERAL INFO

Title: 000096391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64344
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 10 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: -856.581990209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9193 -0.4817 -0.0390 2.9590

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7996 -65.9824 -68.4751 -15.2355 1.0694 -0.7452

JOB |

Energies

Energy Value Units
SCF Done: -856.581990654 Eh
Zero-point correction 0.144812 Eh
Thermal correction to Energy 0.157125 Eh
Thermal correction to Enthalpy 0.158069 Eh
Thermal correction to Gibbs Free Energy 0.104645 Eh
Sum of electronic and zero-point Energies -856.437179 Eh
Sum of electronic and thermal Energies -856.424866 Eh
Sum of electronic and thermal Enthalpies -856.423922 Eh
Sum of electronic and thermal Free Energies -856.477345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9021 0.5758 -0.0481 2.9591

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7793 -66.9576 -68.5557 14.9329 -0.1773 -0.0330

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