GENERAL INFO

Title: 000114775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90063
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 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: -1083.72890676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5415 -2.2105 -2.1412 9.0791

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8916 -83.4400 -99.3576 -7.0384 -11.7400 -0.9518

JOB |

Energies

Energy Value Units
SCF Done: -1083.72890526 Eh
Zero-point correction 0.157046 Eh
Thermal correction to Energy 0.171286 Eh
Thermal correction to Enthalpy 0.172230 Eh
Thermal correction to Gibbs Free Energy 0.113775 Eh
Sum of electronic and zero-point Energies -1083.571859 Eh
Sum of electronic and thermal Energies -1083.557619 Eh
Sum of electronic and thermal Enthalpies -1083.556675 Eh
Sum of electronic and thermal Free Energies -1083.615130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6912 2.0178 1.6796 9.0791

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2827 -82.7996 -98.0867 5.1739 10.1104 -0.4993

Report data Creative Commons License
This HTML file Creative Commons License