GENERAL INFO

Title: 000038617
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24791
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 O 5 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: -1350.47372149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4475 -2.3389 1.8464 3.8561

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6415 -129.0805 -127.6065 23.5169 10.0705 1.8073

JOB |

Energies

Energy Value Units
SCF Done: -1350.47372850 Eh
Zero-point correction 0.214472 Eh
Thermal correction to Energy 0.232829 Eh
Thermal correction to Enthalpy 0.233773 Eh
Thermal correction to Gibbs Free Energy 0.167175 Eh
Sum of electronic and zero-point Energies -1350.259256 Eh
Sum of electronic and thermal Energies -1350.240900 Eh
Sum of electronic and thermal Enthalpies -1350.239955 Eh
Sum of electronic and thermal Free Energies -1350.306554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4692 2.1836 2.0010 3.8561

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2958 -129.2477 -127.9799 25.0613 -7.9239 -1.6833

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