GENERAL INFO

Title: 000008660
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8554
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -1045.85395235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1180 2.3061 -2.7143 3.5636

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4750 -79.8315 -93.5843 -9.7277 -7.0253 4.7491

JOB |

Energies

Energy Value Units
SCF Done: -1045.85396137 Eh
Zero-point correction 0.153964 Eh
Thermal correction to Energy 0.167521 Eh
Thermal correction to Enthalpy 0.168465 Eh
Thermal correction to Gibbs Free Energy 0.111047 Eh
Sum of electronic and zero-point Energies -1045.699998 Eh
Sum of electronic and thermal Energies -1045.686440 Eh
Sum of electronic and thermal Enthalpies -1045.685496 Eh
Sum of electronic and thermal Free Energies -1045.742914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3772 -1.5538 3.1846 3.5635

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4810 -80.8225 -94.5584 11.3939 4.4194 1.0909

Report data Creative Commons License
This HTML file Creative Commons License