GENERAL INFO

Title: 000206174
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124261
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14O3S
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: -1240.61088903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8506 5.6971 2.3078 6.2053

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9334 -136.6304 -119.4639 -2.7134 6.7674 -5.9470

JOB |

Energies

Energy Value Units
SCF Done: -1240.61092163 Eh
Zero-point correction 0.258424 Eh
Thermal correction to Energy 0.276085 Eh
Thermal correction to Enthalpy 0.277029 Eh
Thermal correction to Gibbs Free Energy 0.209988 Eh
Sum of electronic and zero-point Energies -1240.352498 Eh
Sum of electronic and thermal Energies -1240.334837 Eh
Sum of electronic and thermal Enthalpies -1240.333892 Eh
Sum of electronic and thermal Free Energies -1240.400934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9871 -5.8744 1.7347 6.2042

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1245 -135.6142 -118.0906 -2.0269 -7.0052 3.7172

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