GENERAL INFO

Title: 000006163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3836
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: -856.563176212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.5063 -0.2771 1.5316

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.1473 -68.1806 -67.5141 0.0000 -0.0004 -0.1693

JOB |

Energies

Energy Value Units
SCF Done: -856.563174771 Eh
Zero-point correction 0.143850 Eh
Thermal correction to Energy 0.155543 Eh
Thermal correction to Enthalpy 0.156487 Eh
Thermal correction to Gibbs Free Energy 0.104155 Eh
Sum of electronic and zero-point Energies -856.419325 Eh
Sum of electronic and thermal Energies -856.407632 Eh
Sum of electronic and thermal Enthalpies -856.406688 Eh
Sum of electronic and thermal Free Energies -856.459019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.5006 0.3064 1.5316

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.1474 -67.8488 -67.5116 0.0000 -0.0001 0.1814

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