GENERAL INFO

Title: 000076948
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48431
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 O 4 S 2
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: -1598.08399388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0124 -11.6380 0.0219 11.6380

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0472 -146.2610 -123.3503 -0.0358 0.3591 0.0382

JOB |

Energies

Energy Value Units
SCF Done: -1598.08399383 Eh
Zero-point correction 0.218471 Eh
Thermal correction to Energy 0.236626 Eh
Thermal correction to Enthalpy 0.237570 Eh
Thermal correction to Gibbs Free Energy 0.170230 Eh
Sum of electronic and zero-point Energies -1597.865523 Eh
Sum of electronic and thermal Energies -1597.847368 Eh
Sum of electronic and thermal Enthalpies -1597.846424 Eh
Sum of electronic and thermal Free Energies -1597.913764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 11.6380 -0.0064 11.6380

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0480 -140.9824 -123.3494 -0.0020 -0.3870 0.0055

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