GENERAL INFO

Title: 000097654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62930
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 O 3 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 298.150 K
Pressure 1.00000 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: -1202.44505375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4658 9.2823 0.0710 9.2942

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7830 -134.0351 -121.0296 3.5857 0.0697 -0.0977

JOB |

Energies

Energy Value Units
SCF Done: -1202.44505434 Eh
Zero-point correction 0.248343 Eh
Thermal correction to Energy 0.266125 Eh
Thermal correction to Enthalpy 0.267069 Eh
Thermal correction to Gibbs Free Energy 0.198836 Eh
Sum of electronic and zero-point Energies -1202.196711 Eh
Sum of electronic and thermal Energies -1202.178930 Eh
Sum of electronic and thermal Enthalpies -1202.177985 Eh
Sum of electronic and thermal Free Energies -1202.246218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5084 9.2803 -0.0054 9.2942

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8652 -131.9159 -121.0289 -2.3547 0.0188 0.0097

JOB |

Energies

Energy Value Units
SCF Done: -1202.44505434 Eh
Zero-point correction 0.248343 Eh
Thermal correction to Energy 0.266125 Eh
Thermal correction to Enthalpy 0.267069 Eh
Thermal correction to Gibbs Free Energy 0.198836 Eh
Sum of electronic and zero-point Energies -1202.196711 Eh
Sum of electronic and thermal Energies -1202.178930 Eh
Sum of electronic and thermal Enthalpies -1202.177985 Eh
Sum of electronic and thermal Free Energies -1202.246218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5084 9.2803 -0.0054 9.2942

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8652 -131.9159 -121.0289 -2.3547 0.0188 0.0097

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