GENERAL INFO

Title: 000178277
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104714
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 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: -1313.46268987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1971 6.2089 -0.6675 8.1244

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1967 -119.9040 -139.2536 -13.1264 -1.6743 5.8215

JOB |

Energies

Energy Value Units
SCF Done: -1313.46278906 Eh
Zero-point correction 0.231737 Eh
Thermal correction to Energy 0.249364 Eh
Thermal correction to Enthalpy 0.250308 Eh
Thermal correction to Gibbs Free Energy 0.186546 Eh
Sum of electronic and zero-point Energies -1313.231052 Eh
Sum of electronic and thermal Energies -1313.213425 Eh
Sum of electronic and thermal Enthalpies -1313.212481 Eh
Sum of electronic and thermal Free Energies -1313.276243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3504 5.9821 -1.2637 8.1246

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6910 -116.6999 -140.1357 -12.2277 1.7698 1.0967

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