GENERAL INFO

Title: 000074428
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42168
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 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: -1083.72440843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1559 -0.8484 -2.3523 8.5306

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6856 -87.4931 -99.3429 -4.7160 -11.9139 -1.2656

JOB |

Energies

Energy Value Units
SCF Done: -1083.72438457 Eh
Zero-point correction 0.156958 Eh
Thermal correction to Energy 0.171215 Eh
Thermal correction to Enthalpy 0.172159 Eh
Thermal correction to Gibbs Free Energy 0.113232 Eh
Sum of electronic and zero-point Energies -1083.567427 Eh
Sum of electronic and thermal Energies -1083.553170 Eh
Sum of electronic and thermal Enthalpies -1083.552226 Eh
Sum of electronic and thermal Free Energies -1083.611153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2569 0.7210 2.0201 8.5310

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0796 -87.3470 -98.1104 3.6368 10.2314 -0.4630

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