GENERAL INFO

Title: 000268526
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163418
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10O4S
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: -1085.06230350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1938 0.9798 0.2341 1.5620

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5267 -85.9452 -97.1242 3.7246 -10.0387 -5.6375

JOB |

Energies

Energy Value Units
SCF Done: -1085.06227379 Eh
Zero-point correction 0.178110 Eh
Thermal correction to Energy 0.193160 Eh
Thermal correction to Enthalpy 0.194104 Eh
Thermal correction to Gibbs Free Energy 0.135194 Eh
Sum of electronic and zero-point Energies -1084.884164 Eh
Sum of electronic and thermal Energies -1084.869114 Eh
Sum of electronic and thermal Enthalpies -1084.868169 Eh
Sum of electronic and thermal Free Energies -1084.927080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1293 0.8863 0.6157 1.5620

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1914 -82.4026 -99.9803 6.8938 -7.8468 -0.3474

Report data Creative Commons License
This HTML file Creative Commons License