GENERAL INFO

Title: 000135730
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68717
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: -856.582951043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2749 -1.6435 -2.3800 2.9053

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8937 -59.8856 -66.0323 16.7093 3.2869 5.6443

JOB |

Energies

Energy Value Units
SCF Done: -856.582930256 Eh
Zero-point correction 0.144249 Eh
Thermal correction to Energy 0.156467 Eh
Thermal correction to Enthalpy 0.157411 Eh
Thermal correction to Gibbs Free Energy 0.105039 Eh
Sum of electronic and zero-point Energies -856.438682 Eh
Sum of electronic and thermal Energies -856.426464 Eh
Sum of electronic and thermal Enthalpies -856.425519 Eh
Sum of electronic and thermal Free Energies -856.477891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3458 -1.8941 -2.1757 2.9053

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7598 -59.8804 -67.5580 16.8080 1.0456 4.6497

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