GENERAL INFO

Title: 000161738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101545
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 6 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: -740.035622002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6856 3.6240 0.0700 4.5112

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.2876 -43.9957 -47.2761 4.3156 -0.0524 0.2634

JOB |

Energies

Energy Value Units
SCF Done: -740.035619662 Eh
Zero-point correction 0.078774 Eh
Thermal correction to Energy 0.088492 Eh
Thermal correction to Enthalpy 0.089436 Eh
Thermal correction to Gibbs Free Energy 0.044837 Eh
Sum of electronic and zero-point Energies -739.956846 Eh
Sum of electronic and thermal Energies -739.947127 Eh
Sum of electronic and thermal Enthalpies -739.946183 Eh
Sum of electronic and thermal Free Energies -739.990782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2082 0.2277 -4.3406 4.5114

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.4948 -47.2608 -40.2293 -0.7830 7.7404 -0.3264

Report data Creative Commons License
This HTML file Creative Commons License