GENERAL INFO

Title: 000186061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110707
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 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: -1163.19214998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -5.1950 0.0092 5.1950

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5004 -118.5399 -124.3152 0.0059 -0.4811 0.0139

JOB |

Energies

Energy Value Units
SCF Done: -1163.19214976 Eh
Zero-point correction 0.221183 Eh
Thermal correction to Energy 0.235441 Eh
Thermal correction to Enthalpy 0.236385 Eh
Thermal correction to Gibbs Free Energy 0.180714 Eh
Sum of electronic and zero-point Energies -1162.970967 Eh
Sum of electronic and thermal Energies -1162.956709 Eh
Sum of electronic and thermal Enthalpies -1162.955764 Eh
Sum of electronic and thermal Free Energies -1163.011436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 5.1950 -0.0086 5.1950

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5018 -116.7762 -124.3137 -0.0061 0.5541 0.0112

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