GENERAL INFO

Title: 000268537
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163411
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8O2S
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: -1047.80620468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3748 -2.4609 0.0001 3.4199

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9461 -93.3666 -104.2315 -10.2079 -0.0002 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -1047.80619829 Eh
Zero-point correction 0.171716 Eh
Thermal correction to Energy 0.184118 Eh
Thermal correction to Enthalpy 0.185062 Eh
Thermal correction to Gibbs Free Energy 0.132538 Eh
Sum of electronic and zero-point Energies -1047.634482 Eh
Sum of electronic and thermal Energies -1047.622081 Eh
Sum of electronic and thermal Enthalpies -1047.621137 Eh
Sum of electronic and thermal Free Energies -1047.673660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3973 2.4389 0.0001 3.4199

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2244 -92.6405 -104.2315 -9.5656 -0.0001 0.0004

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