GENERAL INFO

Title: 000070471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47056
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: -856.564021017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3240 -1.1709 -0.7093 5.4972

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7607 -61.2965 -66.6590 3.7351 1.9540 2.6211

JOB |

Energies

Energy Value Units
SCF Done: -856.564019035 Eh
Zero-point correction 0.143820 Eh
Thermal correction to Energy 0.156259 Eh
Thermal correction to Enthalpy 0.157203 Eh
Thermal correction to Gibbs Free Energy 0.103601 Eh
Sum of electronic and zero-point Energies -856.420199 Eh
Sum of electronic and thermal Energies -856.407760 Eh
Sum of electronic and thermal Enthalpies -856.406816 Eh
Sum of electronic and thermal Free Energies -856.460418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3550 1.0667 -0.6359 5.4972

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3004 -61.0968 -66.6348 3.1859 -1.6082 -2.6844

Report data Creative Commons License
This HTML file Creative Commons License