GENERAL INFO

Title: 000042856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29633
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 O 4 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: -1199.10173865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4109 -0.0758 6.2373 6.3953

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7667 -96.7402 -125.5687 4.5531 2.0098 -1.2607

JOB |

Energies

Energy Value Units
SCF Done: -1199.10180138 Eh
Zero-point correction 0.198466 Eh
Thermal correction to Energy 0.214560 Eh
Thermal correction to Enthalpy 0.215504 Eh
Thermal correction to Gibbs Free Energy 0.153685 Eh
Sum of electronic and zero-point Energies -1198.903335 Eh
Sum of electronic and thermal Energies -1198.887242 Eh
Sum of electronic and thermal Enthalpies -1198.886297 Eh
Sum of electronic and thermal Free Energies -1198.948117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5616 1.6231 -5.9851 6.3949

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2302 -99.5997 -121.7350 -4.4848 1.2887 7.6211

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