GENERAL INFO

Title: 000092933
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59637
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: -856.591807387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1789 0.5280 5.8702 5.8966

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8086 -75.9546 -58.9185 2.0583 2.3805 1.8666

JOB |

Energies

Energy Value Units
SCF Done: -856.591817383 Eh
Zero-point correction 0.146101 Eh
Thermal correction to Energy 0.157123 Eh
Thermal correction to Enthalpy 0.158067 Eh
Thermal correction to Gibbs Free Energy 0.108748 Eh
Sum of electronic and zero-point Energies -856.445716 Eh
Sum of electronic and thermal Energies -856.434695 Eh
Sum of electronic and thermal Enthalpies -856.433750 Eh
Sum of electronic and thermal Free Energies -856.483069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2535 1.6648 5.6514 5.8970

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6249 -75.7419 -60.1872 0.2809 -2.3931 3.4585

Report data Creative Commons License
This HTML file Creative Commons License