GENERAL INFO

Title: 000083165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51977
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 O 3 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: -1008.74553096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2819 -3.1773 0.0006 4.5680

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0185 -83.3001 -91.3289 5.5389 -0.0001 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -1008.74553337 Eh
Zero-point correction 0.156155 Eh
Thermal correction to Energy 0.169010 Eh
Thermal correction to Enthalpy 0.169954 Eh
Thermal correction to Gibbs Free Energy 0.116519 Eh
Sum of electronic and zero-point Energies -1008.589378 Eh
Sum of electronic and thermal Energies -1008.576523 Eh
Sum of electronic and thermal Enthalpies -1008.575579 Eh
Sum of electronic and thermal Free Energies -1008.629015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2356 3.2244 0.0006 4.5679

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9945 -82.8763 -91.3290 4.6358 0.0002 0.0009

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