GENERAL INFO

Title: 000090500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57323
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 O 2 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: -933.608774339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3440 -2.6449 -0.1392 2.6708

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0087 -78.1269 -85.9697 7.4645 0.7771 0.8342

JOB |

Energies

Energy Value Units
SCF Done: -933.608800550 Eh
Zero-point correction 0.152241 Eh
Thermal correction to Energy 0.163774 Eh
Thermal correction to Enthalpy 0.164718 Eh
Thermal correction to Gibbs Free Energy 0.113646 Eh
Sum of electronic and zero-point Energies -933.456560 Eh
Sum of electronic and thermal Energies -933.445027 Eh
Sum of electronic and thermal Enthalpies -933.444083 Eh
Sum of electronic and thermal Free Energies -933.495154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2169 -2.6618 0.0431 2.6710

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2758 -77.5016 -86.0502 7.0064 -0.1736 0.0027

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