GENERAL INFO

Title: 000147945
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80523
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -1312.31516363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4347 -0.6676 -0.5732 3.5456

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6739 -109.4919 -129.3529 5.1516 -10.3661 3.0823

JOB |

Energies

Energy Value Units
SCF Done: -1312.31516236 Eh
Zero-point correction 0.208333 Eh
Thermal correction to Energy 0.226258 Eh
Thermal correction to Enthalpy 0.227202 Eh
Thermal correction to Gibbs Free Energy 0.162274 Eh
Sum of electronic and zero-point Energies -1312.106829 Eh
Sum of electronic and thermal Energies -1312.088905 Eh
Sum of electronic and thermal Enthalpies -1312.087961 Eh
Sum of electronic and thermal Free Energies -1312.152888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4321 -0.6699 0.5853 3.5455

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5052 -109.2769 -129.6262 -5.5541 -10.3816 -2.8459

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