GENERAL INFO

Title: 000288511
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184100
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10O2S
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: -1010.91503353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4465 -1.5438 -1.0977 1.9462

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9261 -89.8525 -92.5187 4.7457 1.3895 -1.6042

JOB |

Energies

Energy Value Units
SCF Done: -1010.91500051 Eh
Zero-point correction 0.186504 Eh
Thermal correction to Energy 0.199715 Eh
Thermal correction to Enthalpy 0.200659 Eh
Thermal correction to Gibbs Free Energy 0.143876 Eh
Sum of electronic and zero-point Energies -1010.728496 Eh
Sum of electronic and thermal Energies -1010.715285 Eh
Sum of electronic and thermal Enthalpies -1010.714341 Eh
Sum of electronic and thermal Free Energies -1010.771124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7155 1.8036 -0.1534 1.9464

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9469 -93.9402 -90.0955 -4.3441 2.0855 -0.8474

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