GENERAL INFO

Title: 000076570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48743
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 O 8 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: -1578.15374327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8519 5.2816 5.7636 8.3215

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1403 -143.7342 -155.0669 0.2273 7.3129 1.1476

JOB |

Energies

Energy Value Units
SCF Done: -1578.15369289 Eh
Zero-point correction 0.267218 Eh
Thermal correction to Energy 0.291143 Eh
Thermal correction to Enthalpy 0.292087 Eh
Thermal correction to Gibbs Free Energy 0.213300 Eh
Sum of electronic and zero-point Energies -1577.886475 Eh
Sum of electronic and thermal Energies -1577.862550 Eh
Sum of electronic and thermal Enthalpies -1577.861606 Eh
Sum of electronic and thermal Free Energies -1577.940393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2896 -6.5614 3.9205 8.3213

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7432 -154.9789 -145.6372 -7.5657 -0.6977 -2.4969

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