GENERAL INFO

Title: 000062106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44526
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 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: -1047.96006082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0186 -1.3857 1.6678 2.9625

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5244 -89.8152 -97.9937 0.7663 3.8383 0.0688

JOB |

Energies

Energy Value Units
SCF Done: -1047.96009407 Eh
Zero-point correction 0.181960 Eh
Thermal correction to Energy 0.196978 Eh
Thermal correction to Enthalpy 0.197922 Eh
Thermal correction to Gibbs Free Energy 0.137362 Eh
Sum of electronic and zero-point Energies -1047.778134 Eh
Sum of electronic and thermal Energies -1047.763116 Eh
Sum of electronic and thermal Enthalpies -1047.762172 Eh
Sum of electronic and thermal Free Energies -1047.822732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0890 -1.8416 -1.0104 2.9625

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3278 -90.8127 -97.0210 0.0400 3.5791 -3.3715

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