GENERAL INFO

Title: 000134137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67929
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 O 3 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: -1008.56682904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6269 2.7957 -2.6111 4.1570

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5567 -108.5299 -95.2929 -0.2119 4.5969 2.1970

JOB |

Energies

Energy Value Units
SCF Done: -1008.56683657 Eh
Zero-point correction 0.154615 Eh
Thermal correction to Energy 0.167029 Eh
Thermal correction to Enthalpy 0.167973 Eh
Thermal correction to Gibbs Free Energy 0.115910 Eh
Sum of electronic and zero-point Energies -1008.412221 Eh
Sum of electronic and thermal Energies -1008.399808 Eh
Sum of electronic and thermal Enthalpies -1008.398864 Eh
Sum of electronic and thermal Free Energies -1008.450926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0447 2.5649 -2.5538 4.1571

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0521 -106.7598 -94.8556 -5.2968 5.0911 0.8128

Report data Creative Commons License
This HTML file Creative Commons License