GENERAL INFO

Title: 000247661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149809
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10O4S
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: -932.689503451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0592 -0.5970 1.8047 6.3504

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0056 -73.0904 -74.6100 -0.3214 0.6745 -0.2168

JOB |

Energies

Energy Value Units
SCF Done: -932.689483716 Eh
Zero-point correction 0.160400 Eh
Thermal correction to Energy 0.171041 Eh
Thermal correction to Enthalpy 0.171985 Eh
Thermal correction to Gibbs Free Energy 0.124267 Eh
Sum of electronic and zero-point Energies -932.529083 Eh
Sum of electronic and thermal Energies -932.518442 Eh
Sum of electronic and thermal Enthalpies -932.517498 Eh
Sum of electronic and thermal Free Energies -932.565217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1085 0.5822 1.6350 6.3503

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6626 -73.0654 -74.5616 -0.7730 -1.2504 0.1271

Report data Creative Commons License
This HTML file Creative Commons License