GENERAL INFO

Title: 000008534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8636
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 8 O 7 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: -1461.40829605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2743 -0.4110 1.2776 1.8506

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4981 -144.8154 -135.0781 6.2894 9.0472 -4.9004

JOB |

Energies

Energy Value Units
SCF Done: -1461.40828285 Eh
Zero-point correction 0.193201 Eh
Thermal correction to Energy 0.212071 Eh
Thermal correction to Enthalpy 0.213015 Eh
Thermal correction to Gibbs Free Energy 0.145860 Eh
Sum of electronic and zero-point Energies -1461.215082 Eh
Sum of electronic and thermal Energies -1461.196212 Eh
Sum of electronic and thermal Enthalpies -1461.195268 Eh
Sum of electronic and thermal Free Energies -1461.262422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2430 -0.5472 1.2570 1.8506

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9148 -143.6146 -136.0452 7.1026 9.0148 -5.1942

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